메뉴 건너뛰기




Volumn 1, Issue , 2007, Pages 83-118

Properties of Molecules by Direct Calculation

Author keywords

Direct calculation; Direct property calculations; Methods; Molecular properties; Vibrations

Indexed keywords

DIRECT CALCULATION; METHODS; MOLECULAR PROPERTIES; VIBRATIONS;

EID: 85050516616     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125786.ch3     Document Type: Chapter
Times cited : (10)

References (144)
  • 1
    • 36749117377 scopus 로고
    • Cartesian Polytensors
    • J. Applequist, J. Math. Phys., 24, 736 (1983). Cartesian Polytensors.
    • (1983) J. Math. Phys , vol.24 , pp. 736
    • Applequist, J.1
  • 3
    • 0010762104 scopus 로고
    • Quantentheoretische Beitrage zum Benzolproblem. I. Die Electronenkonfiguration des Benzols
    • E. Huckel, Z. Phys., 70, 204 (1931). Quantentheoretische Beitrage zum Benzolproblem. I. Die Electronenkonfiguration des Benzols.
    • (1931) Z. Phys , vol.70 , pp. 204
    • Huckel, E.1
  • 4
    • 3743091973 scopus 로고
    • Quantentheoretische Beitrage zum Benzolproblem. II. Quantentheorie der Induzierten Polaritaten
    • E. Huckel, Z. Phys., 72, 310 (1931). Quantentheoretische Beitrage zum Benzolproblem. II. Quantentheorie der Induzierten Polaritaten.
    • (1931) Z. Phys , vol.72 , pp. 310
    • Huckel, E.1
  • 5
    • 0012236925 scopus 로고
    • Quantentheoretische Beitrage zum Der Aromatischen and Ungesattigten Verbindungen. III
    • E. Huckel, Z. Phys., 76, 628 (1931). Quantentheoretische Beitrage zum Der Aromatischen and Ungesattigten Verbindungen. III.
    • (1931) Z. Phys , vol.76 , pp. 628
    • Huckel, E.1
  • 6
    • 36749121264 scopus 로고
    • Improved Calculation of Nonlinear Electric Susceptibilities of Conjugated Hydrocarbon Chains
    • E. F. Mclntyre and H. F. Hameka, J. Chem. Phys., 68, 3481 (1978). Improved Calculation of Nonlinear Electric Susceptibilities of Conjugated Hydrocarbon Chains.
    • (1978) J. Chem. Phys , vol.68 , pp. 3481
    • Mclntyre, E.F.1    Hameka, H.F.2
  • 8
    • 0003568280 scopus 로고
    • Huckel Theory and Topology. It can be shown that Huckel theory is equivalent to maximizing the sum of nearest neighbor bond orders
    • G. A. Segal, Ed., Plenum, New York(B. Kirtman, unpublished)
    • N. Trinajstic, in Modern Theoretical Chemistry, Vol. 7, G. A. Segal, Ed., Plenum, New York, 1977, p. 1. Huckel Theory and Topology. It can be shown that Huckel theory is equivalent to maximizing the sum of nearest neighbor bond orders (B. Kirtman, unpublished).
    • (1977) Modern Theoretical Chemistry , vol.7 , pp. 1
    • Trinajstic, N.1
  • 9
    • 0343390578 scopus 로고
    • A Semi-empirical Theory of Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I
    • R. Pariser and R. G. Parr, J. Chem. Phys., 21, 466 (1953). A Semi-empirical Theory of Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
    • (1953) J. Chem. Phys , vol.21 , pp. 466
    • Pariser, R.1    Parr, R.G.2
  • 10
    • 34748832145 scopus 로고
    • A Semi-empirical Theory of Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
    • R. Pariser and R. G. Parr, J. Chem. Phys., 21, 767 (1953). A Semi-empirical Theory of Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II.
    • (1953) J. Chem. Phys , vol.21 , pp. 767
    • Pariser, R.1    Parr, R.G.2
  • 11
    • 34748873709 scopus 로고
    • Electron Interactions in Unsaturated Hydrocarbons
    • J. A. Pople, Trans. Faraday Soc, 49, 1375 (1953). Electron Interactions in Unsaturated Hydrocarbons.
    • (1953) Trans. Faraday Soc , vol.49 , pp. 1375
    • Pople, J.A.1
  • 12
    • 0000327824 scopus 로고
    • LCAO MO Calculations on Saturated Hydrocarbons and Their Substituted Derivatives
    • C. Sandorfy, Can. J. Chem., 33, 1337 (1955). LCAO MO Calculations on Saturated Hydrocarbons and Their Substituted Derivatives.
    • (1955) Can. J. Chem , vol.33 , pp. 1337
    • Sandorfy, C.1
  • 13
    • 84909478092 scopus 로고
    • Approximate Self-consistent Molecular Orbital Theory. I. Invariant Procedures
    • J. A. Pople, D. P. Santry, and G. A. Segal, Chem. Phys., 43, 5129 (1965). Approximate Self-consistent Molecular Orbital Theory. I. Invariant Procedures.
    • (1965) Chem. Phys , vol.43 , pp. 5129
    • Pople, J.A.1    Santry, D.P.2    Segal, G.A.3
  • 14
    • 0346927956 scopus 로고
    • An Extended Huckel Theory. I. Hydrocarbons
    • R. Hoffmann, J. Chem. Phys., 39, 1397 (1963). An Extended Huckel Theory. I. Hydrocarbons.
    • (1963) J. Chem. Phys , vol.39 , pp. 1397
    • Hoffmann, R.1
  • 15
    • 85120850450 scopus 로고
    • Citation Classic: A Simple Quantum Chemical Method
    • R. Hoffmann, Curr. Contents, Phys., Chem., Earth Sci., 29, 20 (1989). Citation Classic: A Simple Quantum Chemical Method.
    • (1989) Curr. Contents, Phys., Chem., Earth Sci , vol.29 , pp. 20
    • Hoffmann, R.1
  • 16
    • 36849116605 scopus 로고
    • Approximate Self-consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap
    • J. A. Pople and G. A. Segal, J. Chem. Phys., 43, 5136 (1965). Approximate Self-consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap.
    • (1965) J. Chem. Phys , vol.43 , pp. 5136
    • Pople, J.A.1    Segal, G.A.2
  • 17
    • 36849103011 scopus 로고
    • Approximate Self-consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
    • J. A. Pople and G. A. Segal, J. Chem. Phys., 44, 3289 (1966). Approximate Self-consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems.
    • (1966) J. Chem. Phys , vol.44 , pp. 3289
    • Pople, J.A.1    Segal, G.A.2
  • 18
    • 36849100805 scopus 로고
    • Approximate Self-consistent Molecular Orbital Theory. V. Intermediate Neglect of Differential Overlap
    • J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys., 47, 2026 (1967). Approximate Self-consistent Molecular Orbital Theory. V. Intermediate Neglect of Differential Overlap.
    • (1967) J. Chem. Phys , vol.47 , pp. 2026
    • Pople, J.A.1    Beveridge, D.L.2    Dobosh, P.A.3
  • 19
    • 36849142111 scopus 로고
    • Theory of Elearonic Spectra and Structure of the Polyacenes and Alternant Hydrocarbons
    • R. Pariser, J. Chem. Phys., 24, 250 (1956). Theory of Elearonic Spectra and Structure of the Polyacenes and Alternant Hydrocarbons.
    • (1956) J. Chem. Phys , vol.24 , pp. 250
    • Pariser, R.1
  • 20
    • 36849107750 scopus 로고
    • Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diarines
    • J. Del Bene and H. H. Jaffe, J. Chem. Phys., 48, 1807 (1968). Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diarines.
    • (1968) J. Chem. Phys , vol.48 , pp. 1807
    • Del Bene, J.1    Jaffe, H.H.2
  • 21
    • 0003145399 scopus 로고
    • Fully Localized Bond Orbitals and the Correlation Problem
    • S. Diner, J. P. Malrieu, P. Claverie, and F. Jordon, Chem. Phys. Lett., 2, 319 (1968). Fully Localized Bond Orbitals and the Correlation Problem.
    • (1968) Chem. Phys. Lett , vol.2 , pp. 319
    • Diner, S.1    Malrieu, J.P.2    Claverie, P.3    Jordon, F.4
  • 22
    • 23644450982 scopus 로고
    • Localized Bond Orbitals and the Correlation Problem. I. The Perturbation Calculation of the Ground State Energy
    • S. Diner, J. P. Malrieu, and P. Claverie, Theor. Chem. Acta, 13,1 (1969). Localized Bond Orbitals and the Correlation Problem. I. The Perturbation Calculation of the Ground State Energy.
    • (1969) Theor. Chem. Acta , vol.13 , pp. 1
    • Diner, S.1    Malrieu, J.P.2    Claverie, P.3
  • 23
    • 0344510087 scopus 로고
    • Localized Bond Orbitals and the Correlation Problem. II. Applications to ir-Electron Systems
    • J. P. Malrieu, P. Claverie, and S. Diner, Theor. Chem. Acta, 13,18 (1969). Localized Bond Orbitals and the Correlation Problem. II. Applications to ir-Electron Systems.
    • (1969) Theor. Chem. Acta , vol.13 , pp. 18
    • Malrieu, J.P.1    Claverie, P.2    Diner, S.3
  • 24
    • 0006402974 scopus 로고
    • Localized Bond Orbitals and the Correlation Problem. III. Energy up to the Third-order in the Zero Differential Overlap Approximation. Application to o electron Systems
    • S. Diner, J. P. Malrieu, F. Jordan, and M. Gilbert, Theor. Chim. Acta, 15, 100 (1969). Localized Bond Orbitals and the Correlation Problem. III. Energy up to the Third-order in the Zero Differential Overlap Approximation. Application to o electron Systems.
    • (1969) Theor. Chim. Acta , vol.15 , pp. 100
    • Diner, S.1    Malrieu, J.P.2    Jordan, F.3    Gilbert, M.4
  • 25
    • 0039240933 scopus 로고
    • Localized Bond Orbitals and the Correlation Problem. IV. Stability of the Perturbation Energies with Respect to Bond Hybridization and Polarity
    • F. Jordan, M. Gilbert, J. P. Malrieu, and U. Pincelli, Theor. Chim. Acta, 15, 211 (1969). Localized Bond Orbitals and the Correlation Problem. IV. Stability of the Perturbation Energies with Respect to Bond Hybridization and Polarity.
    • (1969) Theor. Chim. Acta , vol.15 , pp. 211
    • Jordan, F.1    Gilbert, M.2    Malrieu, J.P.3    Pincelli, U.4
  • 26
    • 85080430900 scopus 로고
    • The PCILO Methods
    • G. A. Segal, Ed., Plenum, New York
    • J. P. Malrieu, in Modern Theoretical Chemistry, Vol. 7, G. A. Segal, Ed., Plenum, New York, 1977. The PCILO Methods.
    • (1977) Modern Theoretical Chemistry , vol.7
    • Malrieu, J.P.1
  • 27
    • 0002000553 scopus 로고
    • Ground States of a-Ronded Molecules. IV. The MINDO Method and its Application to Hydrocarbons
    • N. C. Baird and M. J. S. Dewar, J. Chem. Phys., 50, 1262 (1969). Ground States of a-Ronded Molecules. IV. The MINDO Method and its Application to Hydrocarbons.
    • (1969) J. Chem. Phys , vol.50 , pp. 1262
    • Baird, N.C.1    Dewar, M.J.S.2
  • 28
    • 33947296449 scopus 로고
    • Ground States of a-Bonded Molecules. IX. The MINDOJ2 Method
    • M. J. S. Dewar and E. Haselbach, J. Am. Chem. Soc, 92,590 (1970). Ground States of a-Bonded Molecules. IX. The MINDOJ2 Method.
    • (1970) J. Am. Chem. Soc , vol.92 , pp. 590
    • Dewar, M.J.S.1    Haselbach, E.2
  • 29
    • 0040323749 scopus 로고
    • Ground States of Molecules. XXV. MINDOJ3 An Improved Version of the MINDO Semi-empirical SCF-MO Method
    • R. C. Bingham, M.J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc, 97,1285 (1975). Ground States of Molecules. XXV. MINDOJ3 An Improved Version of the MINDO Semi-empirical SCF-MO Method.
    • (1975) J. Am. Chem. Soc , vol.97 , pp. 1285
    • Bingham, R.C.1    Dewar, M.J.S.2    Lo, D.H.3
  • 30
    • 24444468650 scopus 로고
    • Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters
    • M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc, 99, 4899 (1977). Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters.
    • (1977) J. Am. Chem. Soc , vol.99 , pp. 4899
    • Dewar, M.J.S.1    Thiel, W.2
  • 32
    • 84988129057 scopus 로고
    • Optimization of Parameters for Sem-iempirical Methods. I. Method
    • J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989). Optimization of Parameters for Sem-iempirical Methods. I. Method.
    • (1989) J. Comput. Chem , vol.10 , pp. 209
    • Stewart, J.J.P.1
  • 33
    • 84988073214 scopus 로고
    • Optimization of Parameters for Sem-iempirical Methods. II. Applications
    • J. J. P. Stewart, J. Comput. Chem., 10, 221 (1989). Optimization of Parameters for Sem-iempirical Methods. II. Applications.
    • (1989) J. Comput. Chem , vol.10 , pp. 221
    • Stewart, J.J.P.1
  • 36
    • 33750181960 scopus 로고
    • Perturbation Theory for the Fock-Dirac Density Matrix
    • R. McWeeny, Phys. Rev., 126,1028 (1961). Perturbation Theory for the Fock-Dirac Density Matrix.
    • (1961) Phys. Rev , vol.126 , pp. 1028
    • McWeeny, R.1
  • 37
    • 36849141327 scopus 로고
    • Perturbed Hartree-Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule
    • R. M. Stevens, R. M. Pitzer, and W. N. Lipscomb, J. Chem. Phys., 38,550 (1963). Perturbed Hartree-Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule.
    • (1963) J. Chem. Phys , vol.38 , pp. 550
    • Stevens, R.M.1    Pitzer, R.M.2    Lipscomb, W.N.3
  • 38
    • 0001204948 scopus 로고
    • Approximations to Hartree-Fock Perturbation Theory
    • P. W. Langhoff, M. Karplus, and R. P. Hurst, J. Chem. Phys., 44, 505 (1966). Approximations to Hartree-Fock Perturbation Theory.
    • (1966) J. Chem. Phys , vol.44 , pp. 505
    • Langhoff, P.W.1    Karplus, M.2    Hurst, R.P.3
  • 39
    • 36849115232 scopus 로고
    • Self-Consistent Perturbation Theory. I. General Formulation and Some Applications
    • G. Diercksen and R. McWeeny, J. Chem. Phys., 44, 3554 (1966). Self-Consistent Perturbation Theory. I. General Formulation and Some Applications.
    • (1966) J. Chem. Phys , vol.44 , pp. 3554
    • Diercksen, G.1    McWeeny, R.2
  • 40
    • 36849113883 scopus 로고
    • Force Constants and Dipole Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I
    • J. Gerratt and I. M. Mills, J. Chem. Phys., 49, 1719 (1968). Force Constants and Dipole Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I.
    • (1968) J. Chem. Phys , vol.49 , pp. 1719
    • Gerratt, J.1    Mills, I.M.2
  • 41
    • 84931507903 scopus 로고
    • Ab Initio Calculation of Force Constants and Equi librium Geometries in Polyatomic Molecules. I. Theory
    • P. Pulay, Mol. Phys., 17, 197 (1969). Ab Initio Calculation of Force Constants and Equi librium Geometries in Polyatomic Molecules. I. Theory.
    • (1969) Mol. Phys , vol.17 , pp. 197
    • Pulay, P.1
  • 42
    • 0001706994 scopus 로고
    • Variable Bases in SCF MO Calculations
    • R. Moccia, Chem. Phys. Lett., 5, 260 (1970). Variable Bases in SCF MO Calculations.
    • (1970) Chem. Phys. Lett , vol.5 , pp. 260
    • Moccia, R.1
  • 44
    • 36749109220 scopus 로고
    • Second and Third Derivatives of Variational Energy Expressions: Application to Multiconfigurational Self-Consistent Field Wave Functions
    • P. Pulay, J. Chem. Phys., 78, 5043 (1983). Second and Third Derivatives of Variational Energy Expressions: Application to Multiconfigurational Self-Consistent Field Wave Functions.
    • (1983) J. Chem. Phys , vol.78 , pp. 5043
    • Pulay, P.1
  • 45
    • 84986469551 scopus 로고
    • Molecular Symmetry. IV. The Coupled Perturbed Hartree-Fock Method
    • T. Takada, M. Dupuis, and H. F. King, J. Comput. Chem., 4, 234 (1983). Molecular Symmetry. IV. The Coupled Perturbed Hartree-Fock Method.
    • (1983) J. Comput. Chem , vol.4 , pp. 234
    • Takada, T.1    Dupuis, M.2    King, H.F.3
  • 46
    • 0010001757 scopus 로고
    • Analytic Third Derivatives for Self-Consistent Field Wave Functions
    • J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, III, J. Chem. Phys., 81, 6395 (1984). Analytic Third Derivatives for Self-Consistent Field Wave Functions.
    • (1984) J. Chem. Phys , vol.81 , pp. 6395
    • Gaw, J.F.1    Yamaguchi, Y.2    Schaefer, H.F.3
  • 47
    • 4243715710 scopus 로고
    • Derivative Hartree-Fock Theory to All Orders
    • C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett., 109, 388 (1984). Derivative Hartree-Fock Theory to All Orders.
    • (1984) Chem. Phys. Lett , vol.109 , pp. 388
    • Dykstra, C.E.1    Jasien, P.G.2
  • 48
    • 0006537220 scopus 로고
    • Second-Order Coupled Perturbed Hartree-Fock Equations for Closed-Shell and Open-Shell Self Consistent Field Wavefunctions
    • Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, III, Chem. Phys., 103,227 (1986). Second-Order Coupled Perturbed Hartree-Fock Equations for Closed-Shell and Open-Shell Self Consistent Field Wavefunctions.
    • (1986) Chem. Phys , vol.103 , pp. 227
    • Osamura, Y.1    Yamaguchi, Y.2    Schaefer, H.F.3
  • 49
    • 0041600405 scopus 로고
    • Energy Derivatives for Configuration Interaction Wavefunctions
    • M. Dupuis, J. Chem. Phys., 74, 5758 (1981). Energy Derivatives for Configuration Interaction Wavefunctions.
    • (1981) J. Chem. Phys , vol.74 , pp. 5758
    • Dupuis, M.1
  • 50
    • 0001626413 scopus 로고
    • Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
    • See, for example, R. J. Bartlett, Annu. Rev. Phys. Chem., 32, 359 (1981). Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules.
    • (1981) Annu. Rev. Phys. Chem , vol.32 , pp. 359
    • Bartlett, R.J.1
  • 51
    • 36849099976 scopus 로고
    • On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-type Expansion Using Quantum-Field Theoretical Methods
    • J. Cizek, J. Chem. Phys., 45, 4256 (1966). On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-type Expansion Using Quantum-Field Theoretical Methods.
    • (1966) J. Chem. Phys , vol.45 , pp. 4256
    • Cizek, J.1
  • 52
    • 0001802479 scopus 로고
    • On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules
    • J. Cizek, Adv. Chem. Phys., 14, 35 (1969). On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules.
    • (1969) Adv. Chem. Phys , vol.14 , pp. 35
    • Cizek, J.1
  • 54
    • 36749114738 scopus 로고
    • Derivative Studies in Configuration Interaction Theory
    • R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys., 72, 4654 (1980). Derivative Studies in Configuration Interaction Theory.
    • (1980) J. Chem. Phys , vol.72 , pp. 4654
    • Krishnan, R.1    Schlegel, H.B.2    Pople, J.A.3
  • 55
    • 36749108303 scopus 로고
    • Analytic Gradients from Correlated Wave Functions via the Two-Particle Density Matrix and the Unitary Group Approach
    • B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, III, J. Chem. Phys., 72, 4652 (1980). Analytic Gradients from Correlated Wave Functions via the Two-Particle Density Matrix and the Unitary Group Approach.
    • (1980) J. Chem. Phys , vol.72 , pp. 4652
    • Brooks, B.R.1    Laidig, W.D.2    Saxe, P.3    Goddard, J.D.4    Yamaguchi, Y.5    Schaefer, H.F.6
  • 56
    • 0001380886 scopus 로고
    • Ab Initio Analytical Molecular Gradients and Hessians
    • P. Jorgensen and J. Simons, J. Chem. Phys., 79, 334 (1983). Ab Initio Analytical Molecular Gradients and Hessians.
    • (1983) J. Chem. Phys , vol.79 , pp. 334
    • Jorgensen, P.1    Simons, J.2
  • 57
    • 36549092414 scopus 로고
    • On the Evaluation of Analytic Energy Derivatives for Correlated Wave Functions
    • N. C. Handy and H. F. Schaefer, III, J. Chem. Phys., 81, 5031 (1984). On the Evaluation of Analytic Energy Derivatives for Correlated Wave Functions.
    • (1984) J. Chem. Phys , vol.81 , pp. 5031
    • Handy, N.C.1    Schaefer, H.F.2
  • 58
    • 48749142252 scopus 로고
    • Higher Molecular Deformation Derivatives of the Configuration Interaction Energy
    • J. Simons, P. Jorgensen, and T. U. Helgaker, Chem. Phys., 86,413 (1984). Higher Molecular Deformation Derivatives of the Configuration Interaction Energy.
    • (1984) Chem. Phys , vol.86 , pp. 413
    • Simons, J.1    Jorgensen, P.2    Helgaker, T.U.3
  • 59
    • 34250126673 scopus 로고
    • Orbital-invariant Formulation and Second-Order Gradient Evaluation in Moeller-Plesset Perturbation Theory
    • P. Pulay and S. Saebo, Theor. Chim. Acta, 69, 357 (1986). Orbital-invariant Formulation and Second-Order Gradient Evaluation in Moeller-Plesset Perturbation Theory.
    • (1986) Theor. Chim. Acta , vol.69 , pp. 357
    • Pulay, P.1    Saebo, S.2
  • 61
    • 36549103062 scopus 로고
    • Analytic Energy Gradients for General Coupled Cluster Methods and Fourth-Order Many-Body Perturbation Theory
    • G. Fitzgerald, R. J. Harrison, and R. J. Bartlett, J. Chem. Phys., 85, 5143 (1986). Analytic Energy Gradients for General Coupled Cluster Methods and Fourth-Order Many-Body Perturbation Theory.
    • (1986) J. Chem. Phys , vol.85 , pp. 5143
    • Fitzgerald, G.1    Harrison, R.J.2    Bartlett, R.J.3
  • 62
    • 0000804004 scopus 로고
    • Property Evaluation and Orbital Relaxation in Coupled Cluster Methods
    • E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys., 87, 502 (1987). Property Evaluation and Orbital Relaxation in Coupled Cluster Methods.
    • (1987) J. Chem. Phys , vol.87 , pp. 502
    • Salter, E.A.1    Sekino, H.2    Bartlett, R.J.3
  • 63
    • 0001260773 scopus 로고
    • Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: Theory and Application
    • A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, III, J. Chem. Phys., 87, 5361 (1987). Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: Theory and Application.
    • (1987) J. Chem. Phys , vol.87 , pp. 5361
    • Scheiner, A.C.1    Scuseria, G.E.2    Rice, J.E.3    Lee, T.J.4    Schaefer, H.F.5
  • 64
    • 26444507215 scopus 로고
    • Analytic Energy Derivatives in Many-Body Methods. I. First Derivatives
    • E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys., 90, 1752 (1989). Analytic Energy Derivatives in Many-Body Methods. I. First Derivatives.
    • (1989) J. Chem. Phys , vol.90 , pp. 1752
    • Salter, E.A.1    Trucks, G.W.2    Bartlett, R.J.3
  • 65
    • 0001259969 scopus 로고
    • Analytic Energy Derivatives in Many-Body Methods. II. Second Derivatives
    • E. A. Salter and R. J. Bartlett, J. Chem. Phys., 90,1767 (1989). Analytic Energy Derivatives in Many-Body Methods. II. Second Derivatives.
    • (1989) J. Chem. Phys , vol.90 , pp. 1767
    • Salter, E.A.1    Bartlett, R.J.2
  • 66
    • 0343346890 scopus 로고
    • Relativity and the Periodic System of Elements
    • See, for example, P. Pyykko and J.-P. Desclaux, Ace. Chem. Res., 12,276 (1979). Relativity and the Periodic System of Elements.
    • (1979) Ace. Chem. Res , vol.12 , pp. 276
    • Pyykko, P.1    Desclaux, J.-P.2
  • 67
    • 0038218089 scopus 로고
    • Relativistic Effects in Structural Chemistry
    • P. Pyykko, Chem. Rev., 88, 563 (1988). Relativistic Effects in Structural Chemistry.
    • (1988) Chem. Rev , vol.88 , pp. 563
    • Pyykko, P.1
  • 68
    • 46149128739 scopus 로고
    • Fully Numerical Hartree-Fock Methods for Molecules
    • L. Laaksonen, P. Pyykko, and D. Sundholm, Comput. Phys. Rep., 4, 313 (1986). Fully Numerical Hartree-Fock Methods for Molecules.
    • (1986) Comput. Phys. Rep , vol.4 , pp. 313
    • Laaksonen, L.1    Pyykko, P.2    Sundholm, D.3
  • 70
    • 0001456624 scopus 로고
    • Derivative Numerov-Cooley Theory. A Method for Finding Vibrational State Properties of Diatomic Molecules
    • C. E. Dykstra and D. J. Malik, J. Chem. Phys., 87, 2806 (1987). Derivative Numerov-Cooley Theory. A Method for Finding Vibrational State Properties of Diatomic Molecules.
    • (1987) J. Chem. Phys , vol.87 , pp. 2806
    • Dykstra, C.E.1    Malik, D.J.2
  • 72
    • 0001750045 scopus 로고
    • Gaussian Expansion Methods for Molecular Integrals
    • H. Taketa, S. Huzinaga, and K. Ohata, J. Phys. Soc. Jpn., 21, 2313 (1966). Gaussian Expansion Methods for Molecular Integrals.
    • (1966) J. Phys. Soc. Jpn , vol.21 , pp. 2313
    • Taketa, H.1    Huzinaga, S.2    Ohata, K.3
  • 73
    • 0002708849 scopus 로고
    • The Gaussian Function in Calculations of Statistical Mechanics and Quantum Mechanics
    • I. Shavitt, Methods Comput. Phys., 2,1 (1963). The Gaussian Function in Calculations of Statistical Mechanics and Quantum Mechanics.
    • (1963) Methods Comput. Phys , vol.2 , pp. 1
    • Shavitt, I.1
  • 74
    • 84986532965 scopus 로고
    • General Quantum Mechanical Operators. An Open-Ended Approach for One-Electron Integrals with Gaussian Bases
    • J. D. Augspurger and C. E. Dykstra, J. Comput. Chem., 11,105 (1990). General Quantum Mechanical Operators. An Open-Ended Approach for One-Electron Integrals with Gaussian Bases.
    • (1990) J. Comput. Chem , vol.11 , pp. 105
    • Augspurger, J.D.1    Dykstra, C.E.2
  • 75
    • 36749111412 scopus 로고
    • An Efficient Algorithm for Calculating Ab Initio Energy Gradients Using s,p, Cartesian Gaussians
    • H. B. Schlegel, J. Chem. Phys., 77, 3676 (1982). An Efficient Algorithm for Calculating Ab Initio Energy Gradients Using s,p, Cartesian Gaussians.
    • (1982) J. Chem. Phys , vol.77 , pp. 3676
    • Schlegel, H.B.1
  • 76
    • 34250137395 scopus 로고
    • Some Unexpected Relationships Between First, Second and Third Derivative Electron Repulsion Integrals for Diatomic and Triatomic Molecules
    • M. A. Vincent and H. F. Schaefer, III, Theoret. Chim. Acta, 64,21 (1983). Some Unexpected Relationships Between First, Second and Third Derivative Electron Repulsion Integrals for Diatomic and Triatomic Molecules.
    • (1983) Theoret. Chim. Acta , vol.64 , pp. 21
    • Vincent, M.A.1    Schaefer, H.F.2
  • 77
    • 36549098657 scopus 로고
    • First and Second Derivatives of Two-Electron Integrals over Cartesian Gaussians Using Rys Polynomials
    • H. B. Schlegel, J. S. Binkley, and J. A. Pople, J. Chem. Phys., 80, 1976 (1984). First and Second Derivatives of Two-Electron Integrals over Cartesian Gaussians Using Rys Polynomials.
    • (1984) J. Chem. Phys , vol.80 , pp. 1976
    • Schlegel, H.B.1    Binkley, J.S.2    Pople, J.A.3
  • 78
    • 46149142506 scopus 로고
    • Translational and Rotational Symmetries in Integral Derivatives of Arbitrary Order
    • J. O. Jensen, A. Banerjee, and J. Simons, Chem. Phys., 102, 45 (1986). Translational and Rotational Symmetries in Integral Derivatives of Arbitrary Order.
    • (1986) Chem. Phys , vol.102 , pp. 45
    • Jensen, J.O.1    Banerjee, A.2    Simons, J.3
  • 80
    • 0000647929 scopus 로고
    • Comparison Between Local Space Approximation and Finite Cluster Treatments of Chemisorption on Metals
    • M. Matos, B. Kirtman, and C. P. DeMelo, J. Chem. Phys., 88,1019 (1988). Comparison Between Local Space Approximation and Finite Cluster Treatments of Chemisorption on Metals.
    • (1988) J. Chem. Phys , vol.88 , pp. 1019
    • Matos, M.1    Kirtman, B.2    DeMelo, C.P.3
  • 81
    • 0002342415 scopus 로고
    • Local Configuration Interaction: An Efficient Approach for Larger Molecules
    • S. Saebo and P. Pulay, Chem. Phys. Lett., 113,13 (1985). Local Configuration Interaction: An Efficient Approach for Larger Molecules.
    • (1985) Chem. Phys. Lett , vol.113 , pp. 13
    • Saebo, S.1    Pulay, P.2
  • 82
    • 0000485335 scopus 로고
    • The Local Correlation Treatment. II. Implementation and Tests
    • S. Saebo and P. Pulay, J. Chem. Phys., 88,1884 (1988). The Local Correlation Treatment. II. Implementation and Tests.
    • (1988) J. Chem. Phys , vol.88 , pp. 1884
    • Saebo, S.1    Pulay, P.2
  • 83
    • 36749114242 scopus 로고
    • Density Matrix Treatment of Localized Electronic Interactions in Molecules and Solids
    • B. Kirtman and C. DeMelo, J. Chem. Phys., 75, 4592 (1981). Density Matrix Treatment of Localized Electronic Interactions in Molecules and Solids.
    • (1981) J. Chem. Phys , vol.75 , pp. 4592
    • Kirtman, B.1    DeMelo, C.2
  • 84
    • 0000431660 scopus 로고
    • Molecular Electronic Structure by Combination of Fragments
    • B. Kirtman, Phys. Chem., 86, 1069 (1982). Molecular Electronic Structure by Combination of Fragments.
    • (1982) Phys. Chem , vol.86 , pp. 1069
    • Kirtman, B.1
  • 85
    • 0348109125 scopus 로고
    • Density Matrix Treatment of Localized Electronic Interactions. Separated Electron Pairs
    • B. Kirtman, J. Chem. Phys., 79, 835 (1983). Density Matrix Treatment of Localized Electronic Interactions. Separated Electron Pairs.
    • (1983) J. Chem. Phys , vol.79 , pp. 835
    • Kirtman, B.1
  • 86
    • 0000372839 scopus 로고
    • Local Space Approximation for Configuration Interaction and Coupled Cluster Wavefunctions
    • B. Kirtman and C. E. Dykstra, J. Chem. Phys., 85,2791 (1986). Local Space Approximation for Configuration Interaction and Coupled Cluster Wavefunctions.
    • (1986) J. Chem. Phys , vol.85 , pp. 2791
    • Kirtman, B.1    Dykstra, C.E.2
  • 87
    • 0011646032 scopus 로고
    • Derivative Hartree-Fock Theory within the Local Space Approximation
    • B. Kirtman and C. E. Dykstra, J. Chem. Phys., 90, 7251 (1989). Derivative Hartree-Fock Theory within the Local Space Approximation.
    • (1989) J. Chem. Phys , vol.90 , pp. 7251
    • Kirtman, B.1    Dykstra, C.E.2
  • 88
    • 0010891903 scopus 로고
    • Molecular Property Derivatives
    • R. D. Amos, Adv. Chem. Phys., 61, 99 (1987). Molecular Property Derivatives.
    • (1987) Adv. Chem. Phys , vol.61 , pp. 99
    • Amos, R.D.1
  • 89
    • 84968515967 scopus 로고
    • An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
    • J. W. Cooley, Math. Comput., 15, 363 (1961). An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields.
    • (1961) Math. Comput , vol.15 , pp. 363
    • Cooley, J.W.1
  • 90
    • 0008868774 scopus 로고
    • The Stark Effect and Polarizabilities for a Diatomic Molecule
    • D. M. Bishop, B. Lam, and S. T. Epstein, J. Chem. Phys., 88, 337 (1988). The Stark Effect and Polarizabilities for a Diatomic Molecule.
    • (1988) J. Chem. Phys , vol.88 , pp. 337
    • Bishop, D.M.1    Lam, B.2    Epstein, S.T.3
  • 91
    • 0001343006 scopus 로고
    • Intermolecular Electrical Interaction: A Key Ingredient in Hydrogen Bonding
    • C. E. Dykstra, Ace. Chem. Res., 21, 355 (1988). Intermolecular Electrical Interaction: A Key Ingredient in Hydrogen Bonding.
    • (1988) Ace. Chem. Res , vol.21 , pp. 355
    • Dykstra, C.E.1
  • 92
    • 85050179075 scopus 로고
    • Ab Initio Determination of Molecular Electrical Properties and of Electrical Effects on Vibrational Spectra
    • C. E. Dykstra, S.-Y. Liu, and D. J. Malik, Adv. Chem. Phys., 75, 37 (1989). Ab Initio Determination of Molecular Electrical Properties and of Electrical Effects on Vibrational Spectra.
    • (1989) Adv. Chem. Phys , vol.75 , pp. 37
    • Dykstra, C.E.1    Liu, S.-Y.2    Malik, D.J.3
  • 93
    • 11344254295 scopus 로고
    • Multipole Polarizabilities and Hyperpolarizabilities of AHn and A2H, Molecules from Derivative Hartree-Fock Theory
    • S.-Y. Liu and C. E. Dykstra, J. Phys. Chem., 91, 1749 (1987). Multipole Polarizabilities and Hyperpolarizabilities of AHn and A2H, Molecules from Derivative Hartree-Fock Theory.
    • (1987) J. Phys. Chem , vol.91 , pp. 1749
    • Liu, S.-Y.1    Dykstra, C.E.2
  • 94
    • 0004894243 scopus 로고
    • Hyperpolarizabilities and Polarizabilities of Neon: Discrepancy between Theory and Experiment
    • G. Maroulis and A. J. Thakkar, Chem. Phys. Lett., 156, 87 (1989). Hyperpolarizabilities and Polarizabilities of Neon: Discrepancy between Theory and Experiment.
    • (1989) Chem. Phys. Lett , vol.156 , pp. 87
    • Maroulis, G.1    Thakkar, A.J.2
  • 95
    • 0000144418 scopus 로고
    • Integrated Dipole Oscillator Strengths and Dipole Properties for Ne, Ar, Kr, Xe, HF, HC1 and HBr
    • A. Kumar and W. J. Meath, Can. J. Chem., 63, 1616 (1985). Integrated Dipole Oscillator Strengths and Dipole Properties for Ne, Ar, Kr, Xe, HF, HC1 and HBr.
    • (1985) Can. J. Chem , vol.63 , pp. 1616
    • Kumar, A.1    Meath, W.J.2
  • 96
    • 0000166909 scopus 로고
    • Kerr Effect in Inert Gases and Sulfur Hexafluoride
    • A. D. Buckingham and D. A. Dunmur, Trans. Faraday Soc, 64, 1776 (1968). Kerr Effect in Inert Gases and Sulfur Hexafluoride.
    • (1968) Trans. Faraday Soc , vol.64 , pp. 1776
    • Buckingham, A.D.1    Dunmur, D.A.2
  • 97
    • 0041311010 scopus 로고
    • Hyperpolarizability Dispersion Measured for Neon
    • D. P. Shelton and Z. Lu, Phys. Rev., A37, 3813 (1988). Hyperpolarizability Dispersion Measured for Neon.
    • (1988) Phys. Rev , vol.A37 , pp. 3813
    • Shelton, D.P.1    Lu, Z.2
  • 98
    • 5244347521 scopus 로고
    • Molecular Hyperpolarizabilities. II. A Correlated Study of H2O
    • G. D. Purvis, III, and R. J. Bartlett, Phys. Rev., A23,1594 (1981). Molecular Hyperpolarizabilities. II. A Correlated Study of H2O.
    • (1981) Phys. Rev , vol.A23 , pp. 1594
    • Purvis, G.D.1    Bartlett, R.J.2
  • 99
    • 36549091613 scopus 로고
    • Ab Initio Analytic Polarizability, First and Second Hyperpolarizabilities of Large Conjugated Organic Molecules: Applications to Polyenes GtHs to C22H24
    • G. J. B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys., 89, 385 (1988). Ab Initio Analytic Polarizability, First and Second Hyperpolarizabilities of Large Conjugated Organic Molecules: Applications to Polyenes GtHs to C22H24.
    • (1988) J. Chem. Phys , vol.89 , pp. 385
    • Hurst, G.J.B.1    Dupuis, M.2    Clementi, E.3
  • 100
    • 0020764398 scopus 로고
    • Small Chain Approximation for the Electronic Structure of Polyacetylene
    • B. Kirtman, W. B. Nilsson, and W. E. Palke, Solid State Commun., 46, 791 (1983). Small Chain Approximation for the Electronic Structure of Polyacetylene.
    • (1983) Solid State Commun , vol.46 , pp. 791
    • Kirtman, B.1    Nilsson, W.B.2    Palke, W.E.3
  • 101
    • 36549097020 scopus 로고
    • Structure, Vibrational Spectra, and IR Intensities of Polyenes from Ab Initio SCF Calculation
    • H. O. Villar, M. Dupuis, J. D. Watts, G. J. B. Hurst, and E. Clementi, J. Chem. Phys., 88, 1003 (1988). Structure, Vibrational Spectra, and IR Intensities of Polyenes from Ab Initio SCF Calculation.
    • (1988) J. Chem. Phys , vol.88 , pp. 1003
    • Villar, H.O.1    Dupuis, M.2    Watts, J.D.3    Hurst, G.J.B.4    Clementi, E.5
  • 102
    • 0001982893 scopus 로고
    • Convergence of Finite Chain Approximation for Linear and Non-Linear Polarizabilities of Polyacetylene. (See also references cited therein.)
    • B. Kirtman, Chem. Phys. Lett., 143,81 (1988). Convergence of Finite Chain Approximation for Linear and Non-Linear Polarizabilities of Polyacetylene. (See also references cited therein.).
    • (1988) Chem. Phys. Lett , vol.143 , pp. 81
    • Kirtman, B.1
  • 103
    • 0000441620 scopus 로고
    • Variational-Perturbational Treatment for Polarizabilities of Conjugated Chains. I. Theory and Linear Polarizability Results for Polyenes
    • C. P. DeMelo and R. Silbey, J. Chem. Phys., 88,2558 (1988). Variational-Perturbational Treatment for Polarizabilities of Conjugated Chains. I. Theory and Linear Polarizability Results for Polyenes.
    • (1988) J. Chem. Phys , vol.88 , pp. 2558
    • DeMelo, C.P.1    Silbey, R.2
  • 104
    • 0005080691 scopus 로고
    • Variational-Perturbational Treatment for Polarizabilities of Conjugated Chains. II. Hyperpolarizabilities of Polyene Chains
    • J. Chem. Phys., 88, 2567 (1988). Variational-Perturbational Treatment for Polarizabilities of Conjugated Chains. II. Hyperpolarizabilities of Polyene Chains.
    • (1988) J. Chem. Phys , vol.88 , pp. 2567
  • 105
    • 0000437760 scopus 로고
    • Ab Initio Longitudinal Polarizabilities and Hyperpolarizabilities for Polydiacetylene and Polybutatriene Oligomers. For the long-chain semiempirical calculations
    • B. Kirtman and M. Hasan, Chem. Phys. Lett., 57, 123 (1989). Ab Initio Longitudinal Polarizabilities and Hyperpolarizabilities for Polydiacetylene and Polybutatriene Oligomers. For the long-chain semiempirical calculations.
    • (1989) Chem. Phys. Lett , vol.57 , pp. 123
    • Kirtman, B.1    Hasan, M.2
  • 106
    • 85080341512 scopus 로고    scopus 로고
    • to be published. Finite Chain Approximation for Linear and Non-Linear Polarizabilities of Polydiacetylene and Polybutatriene
    • B. Kirtman, Int.J. Quantum Chem., to be published. Finite Chain Approximation for Linear and Non-Linear Polarizabilities of Polydiacetylene and Polybutatriene.
    • Int.J. Quantum Chem
    • Kirtman, B.1
  • 107
    • 36148938050 scopus 로고
    • Polarizabilities and Hyperpolarizabilities of Methane. The Importance of Valence Charge Polarization in Polyatomic Molecules
    • S.-Y. Liu and C. E. Dykstra, Chem. Phys. Lett., 119, 407 (1985). Polarizabilities and Hyperpolarizabilities of Methane. The Importance of Valence Charge Polarization in Polyatomic Molecules.
    • (1985) Chem. Phys. Lett , vol.119 , pp. 407
    • Liu, S.-Y.1    Dykstra, C.E.2
  • 108
    • 84937351987 scopus 로고
    • The 1973 Least-Squares Adjustment of the Fundamental Constants
    • E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data, 2, 663 (1973). The 1973 Least-Squares Adjustment of the Fundamental Constants.
    • (1973) J. Phys. Chem. Ref. Data , vol.2 , pp. 663
    • Cohen, E.R.1    Taylor, B.N.2
  • 110
    • 36849106175 scopus 로고
    • Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility
    • R. Ditchfield, J. Chem. Phys., 56, 5688 (1972). Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility.
    • (1972) J. Chem. Phys , vol.56 , pp. 5688
    • Ditchfield, R.1
  • 111
    • 40749094858 scopus 로고
    • Self-Consistent Perturbation Theory of Dia-magnetism. I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts
    • R. Ditchfield, Mol. Phys., 27, 789 (1974). Self-Consistent Perturbation Theory of Dia-magnetism. I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts.
    • (1974) Mol. Phys , vol.27 , pp. 789
    • Ditchfield, R.1
  • 112
    • 0000389614 scopus 로고
    • Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
    • W. Kutzelnigg, Isr. J. Chem., 19,193 (1980). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities.
    • (1980) Isr. J. Chem , vol.19 , pp. 193
    • Kutzelnigg, W.1
  • 113
    • 1842285126 scopus 로고
    • Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. II. Application to Some Small Molecules
    • M. Schindler and W. Kutzelnigg, Chem. Phys., 76, 1919 (1982). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. II. Application to Some Small Molecules.
    • (1982) Chem. Phys , vol.76 , pp. 1919
    • Schindler, M.1    Kutzelnigg, W.2
  • 114
    • 0001686230 scopus 로고
    • Diamagnetic Susceptibility of Simple Hydrocarbons and Volatile Hydrides
    • C. Barter, R. G. Meisenheimer, and D. P. Stevenson, J. Phys. Chem., 64, 1312 (1960). Diamagnetic Susceptibility of Simple Hydrocarbons and Volatile Hydrides.
    • (1960) J. Phys. Chem , vol.64 , pp. 1312
    • Barter, C.1    Meisenheimer, R.G.2    Stevenson, D.P.3
  • 115
    • 0041320336 scopus 로고
    • Theoretical Studies of Heavy-Atom Magnetic Shielding in Some Small Polyatomic Molecules
    • B. R. Appleman, T. Tokuhiro, G. Fraenkel, and C. W. Kern, J. Chem. Phys., 60, 2574 (1974). Theoretical Studies of Heavy-Atom Magnetic Shielding in Some Small Polyatomic Molecules.
    • (1974) J. Chem. Phys , vol.60 , pp. 2574
    • Appleman, B.R.1    Tokuhiro, T.2    Fraenkel, G.3    Kern, C.W.4
  • 116
    • 0011749260 scopus 로고
    • Theoretical and Physical Aspects of Nuclear Shielding
    • R. K. Harris, Ed. The Chemical Society, London
    • W. T. Raynes, in Nuclear Magnetic Resonance, Vol. 7, R. K. Harris, Ed., The Chemical Society, London, 1978. Theoretical and Physical Aspects of Nuclear Shielding.
    • (1978) Nuclear Magnetic Resonance , vol.7
    • Raynes, W.T.1
  • 117
    • 36749117963 scopus 로고
    • Calculation of Magnetic Susceptibility of Polyatomic Atoms
    • P. Lazzeretti, R. Zanasi, and B. Cadioli, J. Chem. Phys., 67, 382 (1977). Calculation of Magnetic Susceptibility of Polyatomic Atoms.
    • (1977) J. Chem. Phys , vol.67 , pp. 382
    • Lazzeretti, P.1    Zanasi, R.2    Cadioli, B.3
  • 118
    • 0006285156 scopus 로고
    • Near Equivalence of Axial and Equatorial 19F Chemical Shifts and NQR Coupling Constants in PF5
    • P. Lazzeretti and J. A. Tossell, D. Magn. Res., 70, 461 (1986). Near Equivalence of Axial and Equatorial 19F Chemical Shifts and NQR Coupling Constants in PF5.
    • (1986) D. Magn. Res , vol.70 , pp. 461
    • Lazzeretti, P.1    Tossell, J.A.2
  • 119
    • 25544449371 scopus 로고
    • Ablnitio CoupledHartree-Fock Calculation of WF and 33S NMR Parameters of SF4
    • J.A. Tossell and P. Lazzeretti, J. Chem. Phys., 88, 7251 (1988). Ablnitio CoupledHartree-Fock Calculation of WF and 33S NMR Parameters of SF4.
    • (1988) J. Chem. Phys , vol.88 , pp. 7251
    • Tossell, J.A.1    Lazzeretti, P.2
  • 120
    • 0020883362 scopus 로고
    • Gas-Phase NMR Investigation of Structural Exchange in Sulfur Tetrafluoride. Evidence for Nonstatistical Intramolecular Vibrational Redistribution
    • C. A. Spring and N. S. True, J. Am. Chem. Soc, 105, 7231 (1984). Gas-Phase NMR Investigation of Structural Exchange in Sulfur Tetrafluoride. Evidence for Nonstatistical Intramolecular Vibrational Redistribution.
    • (1984) J. Am. Chem. Soc , vol.105 , pp. 7231
    • Spring, C.A.1    True, N.S.2
  • 121
    • 0001158637 scopus 로고
    • A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Ammonium Ion NHU+ and Other Simple Molecules
    • Y. Yamaguchi and H. F. Schaefer, III, J. Chem. Phys., 73, 2310 (1980). A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Ammonium Ion NHU+ and Other Simple Molecules.
    • (1980) J. Chem. Phys , vol.73 , pp. 2310
    • Yamaguchi, Y.1    Schaefer, H.F.2
  • 122
    • 0007793455 scopus 로고
    • A Systematic Study of Convergence and Additivity of Correlation and Basis Set Effects on the Force Constants of Small Molecules: HF, HCN and NH3
    • P. Pulay, J.-G. Lee, and J. E. Boggs, J. Chem. Phys., 79, 3382 (1983). A Systematic Study of Convergence and Additivity of Correlation and Basis Set Effects on the Force Constants of Small Molecules: HF, HCN and NH3.
    • (1983) J. Chem. Phys , vol.79 , pp. 3382
    • Pulay, P.1    Lee, J.-G.2    Boggs, J.E.3
  • 123
    • 37049070772 scopus 로고
    • Anharmonic Potential Energy Surfaces, Vibrational Frequencies and Infrared Intensities Calculated from Highly Correlated Wavefunctions
    • P. Botschwina, J. Am. Chem. Soc, Faraday Trans. 2,84,1263 (1988). Anharmonic Potential Energy Surfaces, Vibrational Frequencies and Infrared Intensities Calculated from Highly Correlated Wavefunctions.
    • (1988) J. Am. Chem. Soc, Faraday Trans , vol.2 , Issue.84 , pp. 1263
    • Botschwina, P.1
  • 124
    • 0009965668 scopus 로고
    • Ab initio Quadratic, Cubic and Quartic Force Constants for the Calculation of Spectroscopic Constants
    • J. F. Gaw and N. C. Handy, Chem. Phys. Lett., 121,321 (1985). Ab initio Quadratic, Cubic and Quartic Force Constants for the Calculation of Spectroscopic Constants.
    • (1985) Chem. Phys. Lett , vol.121 , pp. 321
    • Gaw, J.F.1    Handy, N.C.2
  • 125
    • 36549094761 scopus 로고
    • The Quartic Force Field of H20 Determined by Many-Body Methods. II. Effects of Triple Excitations
    • R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh, and I. Shavitt, J. Chem. Phys., 87, 6579 (1987). The Quartic Force Field of H20 Determined by Many-Body Methods. II. Effects of Triple Excitations.
    • (1987) J. Chem. Phys , vol.87 , pp. 6579
    • Bartlett, R.J.1    Cole, S.J.2    Purvis, G.D.3    Ermler, W.C.4    Hsieh, H.C.5    Shavitt, I.6
  • 126
    • 0002716244 scopus 로고
    • Molecular Structure and Properties
    • A. D. Buckingham, Ed, Physical Chemistry Series Two. Butterworth, London
    • M. P. Bogaard and B. J. Orr, in Molecular Structure and Properties, A. D. Buckingham, Ed., MTP International Review of Science, Physical Chemistry Series Two, Vol. 2. Butterworth, London, 1975.
    • (1975) MTP International Review of Science , vol.2
    • Bogaard, M.P.1    Orr, B.J.2
  • 128
    • 85080344438 scopus 로고
    • A recent symposium volume covering many topics in laser-molecule interactions is, Lasers, Molecules and Methods
    • A recent symposium volume covering many topics in laser-molecule interactions is, Lasers, Molecules and Methods, J. O. Hirschfelder, R. E. Wyatt, and R. D. Coalson, Eds., published as Adv. Chem. Phys., 73 (1989).
    • (1989) published as Adv. Chem. Phys , pp. 73
    • Hirschfelder, J.O.1    Wyatt, R.E.2    Coalson, R.D.3
  • 129
    • 11644285280 scopus 로고
    • Molecular Hyperpolarizabilities
    • A. D. Buckingham and B. J. Orr, Q. Rev., 21,195 (1967). Molecular Hyperpolarizabilities.
    • (1967) Q. Rev , vol.21 , pp. 195
    • Buckingham, A.D.1    Orr, B.J.2
  • 131
    • 85080355030 scopus 로고    scopus 로고
    • Molecular Motion in Static and Dynamic Electric Fields
    • press
    • D. M. Bishop and A. D. Buckingham, Rev. Mod. Phys., in press. Molecular Motion in Static and Dynamic Electric Fields.
    • Rev. Mod. Phys
    • Bishop, D.M.1    Buckingham, A.D.2
  • 132
    • 35949041052 scopus 로고
    • Aspects of Time-Independent Perturbation Theory
    • P. W. Langhoff, S. T. Epstein, and M. Karplus, Rev. Mod. Phys., 44, 602 (1972). Aspects of Time-Independent Perturbation Theory.
    • (1972) Rev. Mod. Phys , vol.44 , pp. 602
    • Langhoff, P.W.1    Epstein, S.T.2    Karplus, M.3
  • 133
    • 0347639180 scopus 로고
    • An Efficient Ab Initio Method for Computing Infrared and Raman Intensities: Application to Ethylene
    • A. Komornicki and J. W. Mclver, Jr., J. Chem. Phys., 70, 2014 (1979). An Efficient Ab Initio Method for Computing Infrared and Raman Intensities: Application to Ethylene.
    • (1979) J. Chem. Phys , vol.70 , pp. 2014
    • Komornicki, A.1    Mclver, J.W.2
  • 134
    • 36549099158 scopus 로고
    • Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra
    • 85, 6251E 1986
    • Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer, III, and J. S. Binkley, J. Chem. Phys., 84, 2262 (1986); 85, 6251E (1986). Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra.
    • (1986) J. Chem. Phys , vol.84 , pp. 2262
    • Yamaguchi, Y.1    Frisch, M.2    Gaw, J.3    Schaefer, H.F.4    Binkley, J.S.5
  • 135
    • 48549108996 scopus 로고
    • Polarization Propagator Methods in Atomic and Molecular Calculations
    • J. Oddershede, P. Jorgensen, and D. L. Yeager, Comput. Phys. Rep., 2, 33 (1984). Polarization Propagator Methods in Atomic and Molecular Calculations.
    • (1984) Comput. Phys. Rep , vol.2 , pp. 33
    • Oddershede, J.1    Jorgensen, P.2    Yeager, D.L.3
  • 136
    • 36149024056 scopus 로고
    • Time-Dependent Har-tree-Fock Theory for Molecules
    • A. D. McLachlan and M. A. Ball, Rev. Mod. Phys., 36, 844 (1964). Time-Dependent Har-tree-Fock Theory for Molecules.
    • (1964) Rev. Mod. Phys , vol.36 , pp. 844
    • McLachlan, A.D.1    Ball, M.A.2
  • 137
    • 3342887900 scopus 로고
    • A Multiconfigurational Time-Dependent Hartree-Fock Approach
    • D. L. Yeager and P. Jorgensen, Chem. Phys. Lett., 65, 77 (1979). A Multiconfigurational Time-Dependent Hartree-Fock Approach.
    • (1979) Chem. Phys. Lett , vol.65 , pp. 77
    • Yeager, D.L.1    Jorgensen, P.2
  • 138
    • 0009264397 scopus 로고
    • Frequency Dependent Polarizabilities in a Multiconfigurational Time Dependent Hartree-Fock Approximation
    • P. Albertsen, P. Jorgensen, and D. L. Yeager, Mol. Phys., 41, 409 (1980). Frequency Dependent Polarizabilities in a Multiconfigurational Time Dependent Hartree-Fock Approximation.
    • (1980) Mol. Phys , vol.41 , pp. 409
    • Albertsen, P.1    Jorgensen, P.2    Yeager, D.L.3
  • 139
    • 0000168461 scopus 로고
    • Time-Dependent Multiconfigurational Hartree-Fock Theory
    • E. Dalgaard, J. Chem. Phys., 72, 816 (1980). Time-Dependent Multiconfigurational Hartree-Fock Theory.
    • (1980) J. Chem. Phys , vol.72 , pp. 816
    • Dalgaard, E.1
  • 140
    • 85080410024 scopus 로고    scopus 로고
    • A Multiconfigurational Linear Response Study of N2
    • Be published
    • M. Jaszunski, A. Rizzo, and D. L. Yeager, Chem. Phys., to be published. A Multiconfigurational Linear Response Study of N2.
    • Chem. Phys
    • Jaszunski, M.1    Rizzo, A.2    Yeager, D.L.3
  • 141
    • 0007907111 scopus 로고
    • Excitation Energies, Oscillator Strengths, and Frequency Dependent Polarizabilities of Be: Comparison of TDHF, EOM (Second Order), and MCTDHF
    • R. L. Graham and D. L. Yeager, Int.J. Quantum. Chem., 31,99 (1987). Excitation Energies, Oscillator Strengths, and Frequency Dependent Polarizabilities of Be: Comparison of TDHF, EOM (Second Order), and MCTDHF.
    • (1987) Int.J. Quantum. Chem , vol.31 , pp. 99
    • Graham, R.L.1    Yeager, D.L.2
  • 142
    • 2542616324 scopus 로고
    • Ab Initio Linear Response Calculations of the Dipole Polarizability of the Acetylene Molecule
    • M. Jaszunski, A. Rizzo, and D. L. Yeager, Chem. Phys. Lett., 149, 79 (1988). Ab Initio Linear Response Calculations of the Dipole Polarizability of the Acetylene Molecule.
    • (1988) Chem. Phys. Lett , vol.149 , pp. 79
    • Jaszunski, M.1    Rizzo, A.2    Yeager, D.L.3
  • 143
    • 11744251113 scopus 로고
    • Application of the Multiconfiguration Time-Dependent Hartree-Fock Method to CH+: The Auxiliary Active Space
    • M. Jaszunski, A. Rizzo, and D. L. Yeager, J. Chem. Phys., 89, 3063 (1988). Application of the Multiconfiguration Time-Dependent Hartree-Fock Method to CH+: The Auxiliary Active Space.
    • (1988) J. Chem. Phys , vol.89 , pp. 3063
    • Jaszunski, M.1    Rizzo, A.2    Yeager, D.L.3
  • 144
    • 0000412749 scopus 로고
    • Correlated van der Waals Coefficients for Dimers Consisting of He, Ne, H2 and N2
    • W. Rijks and P. E. S. Wormer, J. Chem. Phys., 88, 5704 (1988). Correlated van der Waals Coefficients for Dimers Consisting of He, Ne, H2 and N2.
    • (1988) J. Chem. Phys , vol.88 , pp. 5704
    • Rijks, W.1    Wormer, P.E.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.