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Volumn 2, Issue 2, 2012, Pages 273-289

Anharmonic molecular force fields

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EID: 84859407389     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.75     Document Type: Review
Times cited : (76)

References (139)
  • 4
    • 72449129392 scopus 로고    scopus 로고
    • Permutationally invariant potential energy surfaces in high dimensionality
    • Braams B, Bowman J. Permutationally invariant potential energy surfaces in high dimensionality. Int Rev Phys Chem 2009, 28:577-606.
    • (2009) Int Rev Phys Chem , vol.28 , pp. 577-606
    • Braams, B.1    Bowman, J.2
  • 10
    • 0004871524 scopus 로고
    • Anharmonic potential functions in polyatomic molecules as derived from their vibrational and rotational spectra
    • Suzuki I. Anharmonic potential functions in polyatomic molecules as derived from their vibrational and rotational spectra. Appl Spectrosc Rev 1975, 9:249-301.
    • (1975) Appl Spectrosc Rev , vol.9 , pp. 249-301
    • Suzuki, I.1
  • 11
    • 36149009446 scopus 로고
    • The infrared spectra of polyatomic molecules. Part II
    • Dennison DM. The infrared spectra of polyatomic molecules. Part II. Rev Mod Phys 1940, 12:175-214.
    • (1940) Rev Mod Phys , vol.12 , pp. 175-214
    • Dennison, D.M.1
  • 12
    • 36749113752 scopus 로고
    • Cubic force constants and equilibrium geometry of methane from Hartree-Fock and correlated wave functions
    • Pulay P, Meyer W, Boggs JE. Cubic force constants and equilibrium geometry of methane from Hartree-Fock and correlated wave functions. J Chem Phys 1978, 68:5077-5085.
    • (1978) J Chem Phys , vol.68 , pp. 5077-5085
    • Pulay, P.1    Meyer, W.2    Boggs, J.E.3
  • 13
    • 0003024761 scopus 로고    scopus 로고
    • Anharmonic molecular force fields
    • Schleyer PvR, ed. Chichester: Wiley
    • Császár AG. Anharmonic molecular force fields. In: Schleyer PvR, ed. The Encyclopedia for Computational Chemistry. Chichester: Wiley; 1998, 1:13-30.
    • (1998) The Encyclopedia for Computational Chemistry , vol.1 , pp. 13-30
    • Császár, A.G.1
  • 14
    • 42149168709 scopus 로고    scopus 로고
    • Anharmonic force fields and perturbation theory in the interpretation of vibrational spectra of polyatomic molecules
    • Krasnoshchekov SV, Stepanov NF. Anharmonic force fields and perturbation theory in the interpretation of vibrational spectra of polyatomic molecules. Russ J Phys Chem 2008, 82:690-701.
    • (2008) Russ J Phys Chem , vol.82 , pp. 690-701
    • Krasnoshchekov, S.V.1    Stepanov, N.F.2
  • 16
    • 0011147634 scopus 로고    scopus 로고
    • Ab initio determination of accurate potential energy hypersurfaces for the ground electronic states of molecules
    • Jensen P, Bunker PR, ed. New York: Wiley
    • Császár AG, Allen WD, Yamaguchi Y, Schaefer HF. Ab initio determination of accurate potential energy hypersurfaces for the ground electronic states of molecules. In: Jensen P, Bunker PR, ed. Computational Molecular Spectroscopy. New York: Wiley; 2000, 15-68.
    • (2000) Computational Molecular Spectroscopy , pp. 15-68
    • Császár, A.G.1    Allen, W.D.2    Yamaguchi, Y.3    Schaefer, H.F.4
  • 21
    • 36749109793 scopus 로고
    • Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces
    • Rosenberg BJ, Ermler WC, Shavitt I. Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces. J Chem Phys 1976, 65:4072-4080.
    • (1976) J Chem Phys , vol.65 , pp. 4072-4080
    • Rosenberg, B.J.1    Ermler, W.C.2    Shavitt, I.3
  • 22
    • 68249153167 scopus 로고
    • An ab initio SCF calculation of the general quartic force field for HNO
    • Botschwina P. An ab initio SCF calculation of the general quartic force field for HNO. Mol Phys 1976, 32:729-733.
    • (1976) Mol Phys , vol.32 , pp. 729-733
    • Botschwina, P.1
  • 23
    • 0009965668 scopus 로고
    • Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants
    • Gaw JF, Handy NC. Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants. Chem Phys Lett 1985, 121:321-329.
    • (1985) Chem Phys Lett , vol.121 , pp. 321-329
    • Gaw, J.F.1    Handy, N.C.2
  • 24
    • 0000761742 scopus 로고
    • A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
    • Clabo DA, Allen WD, Remington RB, Yamaguchi Y, Schaefer HF. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules. Chem Phys 1988, 123:187-239.
    • (1988) Chem Phys , vol.123 , pp. 187-239
    • Clabo, D.A.1    Allen, W.D.2    Remington, R.B.3    Yamaguchi, Y.4    Schaefer, H.F.5
  • 25
    • 0000127360 scopus 로고
    • Systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules
    • Allen WD, Yamaguchi Y, Császár AG, Clabo DA, Remington RB, Schaefer HF. Systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules. Chem Phys 1990, 145:427-466.
    • (1990) Chem Phys , vol.145 , pp. 427-466
    • Allen, W.D.1    Yamaguchi, Y.2    Császár, A.G.3    Clabo, D.A.4    Remington, R.B.5    Schaefer, H.F.6
  • 28
    • 0001661587 scopus 로고
    • The anharmonic force field and equilibrium molecular structure of ketene
    • East ALL, Allen WD, Klippenstein SJ. The anharmonic force field and equilibrium molecular structure of ketene. J Chem Phys 1995, 102:8506-8532.
    • (1995) J Chem Phys , vol.102 , pp. 8506-8532
    • East, A.L.L.1    Allen, W.D.2    Klippenstein, S.J.3
  • 30
    • 36449001545 scopus 로고
    • An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
    • Lee TJ, Martin JML, Taylor PR. An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers. J Chem Phys 1995, 102:254-261.
    • (1995) J Chem Phys , vol.102 , pp. 254-261
    • Lee, T.J.1    Martin, J.M.L.2    Taylor, P.R.3
  • 31
    • 4243851667 scopus 로고    scopus 로고
    • Vibrational energy levels of water
    • Császár AG, Mills IM. Vibrational energy levels of water. Spectrochim Acta 1997, 53A:1101-1122.
    • (1997) Spectrochim Acta , vol.53 A , pp. 1101-1122
    • Császár, A.G.1    Mills, I.M.2
  • 33
    • 0001106715 scopus 로고    scopus 로고
    • A purely ab initio spectroscopic quality quartic force field for acetylene
    • Martin JML, Lee TJ, Taylor PR. A purely ab initio spectroscopic quality quartic force field for acetylene. J Chem Phys 1998, 108:676-691.
    • (1998) J Chem Phys , vol.108 , pp. 676-691
    • Martin, J.M.L.1    Lee, T.J.2    Taylor, P.R.3
  • 34
    • 0001717342 scopus 로고    scopus 로고
    • The equilibrium structure and fundamental vibrational frequencies of dioxirane
    • Stanton JF, Lopreore CL, Gauss J. The equilibrium structure and fundamental vibrational frequencies of dioxirane. J Chem Phys 1998, 108:7190-7196.
    • (1998) J Chem Phys , vol.108 , pp. 7190-7196
    • Stanton, J.F.1    Lopreore, C.L.2    Gauss, J.3
  • 36
    • 0034611653 scopus 로고    scopus 로고
    • The equilibrium structure of benzene
    • Gauss J, Stanton JF. The equilibrium structure of benzene. J Phys Chem A 2000, 104:2865-2868.
    • (2000) J Phys Chem A , vol.104 , pp. 2865-2868
    • Gauss, J.1    Stanton, J.F.2
  • 39
    • 1642300668 scopus 로고    scopus 로고
    • Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
    • Barone V. Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation. J Chem Phys 2004, 120:3059-3065.
    • (2004) J Chem Phys , vol.120 , pp. 3059-3065
    • Barone, V.1
  • 41
    • 24644457467 scopus 로고    scopus 로고
    • Anharmonic force fields and thermodynamic functions using density functional theory
    • Boese AD, Klopper W, Martin JML. Anharmonic force fields and thermodynamic functions using density functional theory. Mol Phys 2005, 103:863-876.
    • (2005) Mol Phys , vol.103 , pp. 863-876
    • Boese, A.D.1    Klopper, W.2    Martin, J.M.L.3
  • 45
    • 59349106146 scopus 로고    scopus 로고
    • Enthalpy of formation and anharmonic force field of diacetylene
    • Simmonett AC, Allen WD, Schaefer HF. Enthalpy of formation and anharmonic force field of diacetylene. J Chem Phys 2009, 130:044301.
    • (2009) J Chem Phys , vol.130 , pp. 044301
    • Simmonett, A.C.1    Allen, W.D.2    Schaefer, H.F.3
  • 46
    • 77950127581 scopus 로고    scopus 로고
    • Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: performance of the B3LYP/NO7D model for semirigid free radicals benchmarked by CCSD(T) computations
    • Puzzarini C, Biczysko M, Barone V. Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: performance of the B3LYP/NO7D model for semirigid free radicals benchmarked by CCSD(T) computations. J Chem Theory Comput 2010, 6:828-838.
    • (2010) J Chem Theory Comput , vol.6 , pp. 828-838
    • Puzzarini, C.1    Biczysko, M.2    Barone, V.3
  • 47
    • 77955553348 scopus 로고    scopus 로고
    • Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies
    • Biczysko M, Panek P, Scalmani G, Bloino J, Barone V. Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies. J Chem Theory Comput 2010, 6:2115-2125.
    • (2010) J Chem Theory Comput , vol.6 , pp. 2115-2125
    • Biczysko, M.1    Panek, P.2    Scalmani, G.3    Bloino, J.4    Barone, V.5
  • 48
    • 0002899294 scopus 로고
    • The vibration-rotation energies of molecules
    • Nielsen HH. The vibration-rotation energies of molecules. Rev Mod Phys 1951, 23:90-136.
    • (1951) Rev Mod Phys , vol.23 , pp. 90-136
    • Nielsen, H.H.1
  • 49
    • 0001136801 scopus 로고
    • Vibration-rotation structure in asymmetric and symmetric top molecules
    • Rao KN, Mathews CW, eds. New York: Academic Press
    • Mills IM. Vibration-rotation structure in asymmetric and symmetric top molecules. In: Rao KN, Mathews CW, eds. Molecular Spectroscopy: Modern Research. New York: Academic Press; 1972, I:115-140.
    • (1972) Molecular Spectroscopy: Modern Research , vol.1 , pp. 115-140
    • Mills, I.M.1
  • 52
    • 12144268141 scopus 로고
    • Diatomic molecules according to the wave mechanics. II. Vibrational levels
    • Morse PM. Diatomic molecules according to the wave mechanics. II. Vibrational levels. Phys Rev 1929, 34:57-64.
    • (1929) Phys Rev , vol.34 , pp. 57-64
    • Morse, P.M.1
  • 53
    • 34147138162 scopus 로고
    • Bemerkungen zur quantenmechanik des anharmonischen oszillators
    • Pöschl G, Teller E. Bemerkungen zur quantenmechanik des anharmonischen oszillators. Z Phys 1933, 83:143-151.
    • (1933) Z Phys , vol.83 , pp. 143-151
    • Pöschl, G.1    Teller, E.2
  • 55
    • 84948878269 scopus 로고
    • Das Eigenschwingungsspektrum zweiatomiger Moleküle in der Undulationsmechanik
    • Fues E, Das Eigenschwingungsspektrum zweiatomiger Moleküle in der Undulationsmechanik. Ann d Physik 1926, 80:367-396.
    • (1926) Ann d Physik , vol.80 , pp. 367-396
    • Fues, E.1
  • 56
    • 0001130131 scopus 로고
    • A model for stretch-bend interactions in molecular force fields
    • Mills IM. A model for stretch-bend interactions in molecular force fields. Spectrochim Acta Part A 1963, 19:1585-1594.
    • (1963) Spectrochim Acta Part A , vol.19 , pp. 1585-1594
    • Mills, I.M.1
  • 57
    • 36049055534 scopus 로고
    • Anharmonic oscillator
    • Bender CM, Wu TT. Anharmonic oscillator. Phys Rev 1969, 184:1231-1260.
    • (1969) Phys Rev , vol.184 , pp. 1231-1260
    • Bender, C.M.1    Wu, T.T.2
  • 58
    • 0002163931 scopus 로고
    • Overtone frequencies and intensities in the local mode picture
    • Child MS, Halonen L. Overtone frequencies and intensities in the local mode picture. Adv Chem Phys 1984, 57:1-58.
    • (1984) Adv Chem Phys , vol.57 , pp. 1-58
    • Child, M.S.1    Halonen, L.2
  • 60
    • 15944395860 scopus 로고
    • Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
    • Pulay P, Fogarasi G, Pang F, Boggs JE. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives. J Am Chem Soc 1979, 101:2550-2560.
    • (1979) J Am Chem Soc , vol.101 , pp. 2550-2560
    • Pulay, P.1    Fogarasi, G.2    Pang, F.3    Boggs, J.E.4
  • 61
    • 0000339640 scopus 로고
    • The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
    • Fogarasi G, Zhou X, Taylor PW, Pulay P. The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces. J Am Chem Soc 1992, 114:8191-8201.
    • (1992) J Am Chem Soc , vol.114 , pp. 8191-8201
    • Fogarasi, G.1    Zhou, X.2    Taylor, P.W.3    Pulay, P.4
  • 62
    • 36449004262 scopus 로고
    • Geometry optimization in redundant internal coordinates
    • Pulay P, Fogarasi G. Geometry optimization in redundant internal coordinates. J Chem Phys 1992, 96:2856-2860.
    • (1992) J Chem Phys , vol.96 , pp. 2856-2860
    • Pulay, P.1    Fogarasi, G.2
  • 63
    • 10944270135 scopus 로고    scopus 로고
    • Variational vibrational calculations using high-order anharmonic force fields
    • Czakó G, Furtenbacher T, Császár AG, Szalay V. Variational vibrational calculations using high-order anharmonic force fields. Mol Phys 2004, 102:2411-2423.
    • (2004) Mol Phys , vol.102 , pp. 2411-2423
    • Czakó, G.1    Furtenbacher, T.2    Császár, A.G.3    Szalay, V.4
  • 64
    • 0000820634 scopus 로고
    • New alternative to the Dunham potential for diatomic molecules
    • Simons G, Parr RG, Finlan JM. New alternative to the Dunham potential for diatomic molecules. J Chem Phys 1973, 59:3229-3234.
    • (1973) J Chem Phys , vol.59 , pp. 3229-3234
    • Simons, G.1    Parr, R.G.2    Finlan, J.M.3
  • 65
    • 36749113694 scopus 로고
    • Diatomic molecules as perturbed Morse oscillators. I. Energy levels
    • Huffaker JN. Diatomic molecules as perturbed Morse oscillators. I. Energy levels. J Chem Phys 1976, 64:3175-3181.
    • (1976) J Chem Phys , vol.64 , pp. 3175-3181
    • Huffaker, J.N.1
  • 66
    • 13844295800 scopus 로고
    • The numbers of structural parameters and potential constants of molecules
    • Watson JKG. The numbers of structural parameters and potential constants of molecules. J Mol Spectrosc 1972, 41:229-230.
    • (1972) J Mol Spectrosc , vol.41 , pp. 229-230
    • Watson, J.K.G.1
  • 67
    • 84988057700 scopus 로고
    • Characters for symmetric and antisymmetric higher powers of representations: application to the number of anharmonic force constants in symmetrical molecules
    • Zhou XF, Pulay P. Characters for symmetric and antisymmetric higher powers of representations: application to the number of anharmonic force constants in symmetrical molecules. J Comput Chem 1989, 10:935-938.
    • (1989) J Comput Chem , vol.10 , pp. 935-938
    • Zhou, X.F.1    Pulay, P.2
  • 68
    • 0000588956 scopus 로고
    • Stability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy
    • Jahn H, Teller E. Stability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy. Proc Roy Soc London Ser A 1937, 161:220-235.
    • (1937) Proc Roy Soc London Ser A , vol.161 , pp. 220-235
    • Jahn, H.1    Teller, E.2
  • 69
    • 33749420348 scopus 로고
    • Anharmonic force constant calculations
    • Hoy AR, Mills IM, Strey G. Anharmonic force constant calculations. Mol Phys 1972, 24:1265-1290.
    • (1972) Mol Phys , vol.24 , pp. 1265-1290
    • Hoy, A.R.1    Mills, I.M.2    Strey, G.3
  • 70
    • 0007632195 scopus 로고
    • Experimental determination of average and equilibrium structures of polyatomic gas molecules by diffraction and spectroscopic methods. Faraday Discuss
    • Kuchitsu K, Oyanagi K. Experimental determination of average and equilibrium structures of polyatomic gas molecules by diffraction and spectroscopic methods. Faraday Discuss. Chem Soc 1977, 62:20-28.
    • (1977) Chem Soc , vol.62 , pp. 20-28
    • Kuchitsu, K.1    Oyanagi, K.2
  • 71
    • 79951681614 scopus 로고    scopus 로고
    • Demaison J, Boggs JE, Császár AG (Eds.). Boca Raton: CRC Press
    • Demaison J, Boggs JE, Császár AG (Eds.). Equilibrium Molecular Structures. Boca Raton: CRC Press; 2011.
    • (2011) Equilibrium Molecular Structures
  • 72
    • 70350391911 scopus 로고    scopus 로고
    • Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule
    • Czakó G, Mátyus E, Császár AG. Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule. J Phys Chem A 2009, 113:11665-11678.
    • (2009) J Phys Chem A , vol.113 , pp. 11665-11678
    • Czakó, G.1    Mátyus, E.2    Császár, A.G.3
  • 73
    • 0008635673 scopus 로고
    • Application of the Hellmann-Feynman and virial theorems to the theoretical calculation of molecular potential constants
    • Schwendeman RH. Application of the Hellmann-Feynman and virial theorems to the theoretical calculation of molecular potential constants. J Chem Phys 1966, 44:556-561.
    • (1966) J Chem Phys , vol.44 , pp. 556-561
    • Schwendeman, R.H.1
  • 74
    • 0008623930 scopus 로고
    • Comparison of experimentally derived and theoretically calculated derivatives of the energy, kinetic energy, and potential energy of CO
    • Schwendeman RH. Comparison of experimentally derived and theoretically calculated derivatives of the energy, kinetic energy, and potential energy of CO. J Chem Phys 1966, 44:2115-2119.
    • (1966) J Chem Phys , vol.44 , pp. 2115-2119
    • Schwendeman, R.H.1
  • 75
    • 0001685342 scopus 로고
    • Direct use of the gradient for the investigation of molecular energy surfaces
    • Schaefer HF, ed. New York: Plenum
    • Pulay P. Direct use of the gradient for the investigation of molecular energy surfaces. In: Schaefer HF, ed. Modern Theoretical Chemistry. New York: Plenum; 1977, 4:153-185.
    • (1977) Modern Theoretical Chemistry , vol.4 , pp. 153-185
    • Pulay, P.1
  • 76
    • 0007844828 scopus 로고
    • On the ab initio determination of higher-order force constants at nonstationary reference geometries
    • Allen WD, Császár AG. On the ab initio determination of higher-order force constants at nonstationary reference geometries. J Chem Phys 1993, 98:2983-3015.
    • (1993) J Chem Phys , vol.98 , pp. 2983-3015
    • Allen, W.D.1    Császár, A.G.2
  • 78
    • 0002765085 scopus 로고
    • Ab initio anharmonic vibrational analyses of non-rigid molecules
    • Laane J, Dakkouri M, van der Veken B, Oberhammer H, eds. Dordrecht: Kluwer
    • Allen WD, East ALL, Császár AG. Ab initio anharmonic vibrational analyses of non-rigid molecules. In: Laane J, Dakkouri M, van der Veken B, Oberhammer H, eds. Structures and Conformations of Non-Rigid Molecules. Dordrecht: Kluwer; 1993, 343-373.
    • (1993) Structures and Conformations of Non-Rigid Molecules , pp. 343-373
    • Allen, W.D.1    East, A.L.L.2    Császár, A.G.3
  • 80
    • 84931507903 scopus 로고
    • Ab initio calculation of force constants and equilibrium geometries. I. Theory
    • Pulay P. Ab initio calculation of force constants and equilibrium geometries. I. Theory. Mol Phys 1969, 17:197-204.
    • (1969) Mol Phys , vol.17 , pp. 197-204
    • Pulay, P.1
  • 81
    • 11344256275 scopus 로고
    • Ab initio calculation of force constants and equilibrium geometries. II. Force constants of water
    • Pulay P. Ab initio calculation of force constants and equilibrium geometries. II. Force constants of water. Mol Phys 1970, 18:473-480.
    • (1970) Mol Phys , vol.18 , pp. 473-480
    • Pulay, P.1
  • 83
    • 36549092414 scopus 로고
    • On the evaluation of analytic energy derivatives for correlated wave functions
    • Handy NC, Schaefer HF. On the evaluation of analytic energy derivatives for correlated wave functions. J Chem Phys 1984, 81:5031-5033.
    • (1984) J Chem Phys , vol.81 , pp. 5031-5033
    • Handy, N.C.1    Schaefer, H.F.2
  • 85
    • 0001260773 scopus 로고
    • Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application
    • Scheiner AC, Scuseria GE, Rice JE, Lee TJ, Schaefer HF. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application. J Chem Phys 1987, 87:5361-5373.
    • (1987) J Chem Phys , vol.87 , pp. 5361-5373
    • Scheiner, A.C.1    Scuseria, G.E.2    Rice, J.E.3    Lee, T.J.4    Schaefer, H.F.5
  • 87
    • 0031565717 scopus 로고    scopus 로고
    • Analytic CCSD(T) second derivatives
    • Gauss J, Stanton JF. Analytic CCSD(T) second derivatives. Chem Phys Lett 1997, 276:70-77.
    • (1997) Chem Phys Lett , vol.276 , pp. 70-77
    • Gauss, J.1    Stanton, J.F.2
  • 88
    • 0011092615 scopus 로고
    • Higher analytic derivatives. II. The fourth derivative of self-consistent-field energy
    • Maslen PE, Jayatilaka D, Colwell SM, Amos RD, Handy NC. Higher analytic derivatives. II. The fourth derivative of self-consistent-field energy. J Chem Phys 1991, 95:7409-7417.
    • (1991) J Chem Phys , vol.95 , pp. 7409-7417
    • Maslen, P.E.1    Jayatilaka, D.2    Colwell, S.M.3    Amos, R.D.4    Handy, N.C.5
  • 89
    • 0033646286 scopus 로고    scopus 로고
    • Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: computational considerations and applications
    • Stanton JF, Gauss J. Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: computational considerations and applications. Int Rev Phys Chem 2000, 19:61-95.
    • (2000) Int Rev Phys Chem , vol.19 , pp. 61-95
    • Stanton, J.F.1    Gauss, J.2
  • 90
    • 0041378200 scopus 로고    scopus 로고
    • Analytic first derivatives for general coupled-cluster and configuration interaction models
    • Kállay M, Gauss J, Szalay PG. Analytic first derivatives for general coupled-cluster and configuration interaction models. J Chem Phys 2003, 119:2991-3004.
    • (2003) J Chem Phys , vol.119 , pp. 2991-3004
    • Kállay, M.1    Gauss, J.2    Szalay, P.G.3
  • 91
    • 2342590152 scopus 로고    scopus 로고
    • Analytic second derivatives for general coupled-cluster and configuration interaction models
    • Kállay M, Gauss J. Analytic second derivatives for general coupled-cluster and configuration interaction models. J Chem Phys 2004, 120:6841-6848.
    • (2004) J Chem Phys , vol.120 , pp. 6841-6848
    • Kállay, M.1    Gauss, J.2
  • 92
    • 84988058326 scopus 로고
    • Polyatomic, anharmonic, vibrational-rotational analysis. Application to accurate ab initio results for formaldehyde
    • Harding LB, Ermler WC. Polyatomic, anharmonic, vibrational-rotational analysis. Application to accurate ab initio results for formaldehyde. J Comp Chem 1985, 6:13-27.
    • (1985) J Comp Chem , vol.6 , pp. 13-27
    • Harding, L.B.1    Ermler, W.C.2
  • 93
    • 0003398168 scopus 로고
    • Englewood Cliffs, NJ: Prentice Hall
    • Lánczos C. Applied Analysis. Englewood Cliffs, NJ: Prentice Hall; 1956.
    • (1956) Applied Analysis
    • Lánczos, C.1
  • 94
    • 65249161701 scopus 로고    scopus 로고
    • Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space
    • Dawes R, Passalacqua A, Wagner AF, Sewell TD, Minkoff M, Thompson DL. Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space. J Chem Phys 2009, 130:144107.
    • (2009) J Chem Phys , vol.130 , pp. 144107
    • Dawes, R.1    Passalacqua, A.2    Wagner, A.F.3    Sewell, T.D.4    Minkoff, M.5    Thompson, D.L.6
  • 96
    • 0020843873 scopus 로고
    • Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
    • Pulay P, Fogarasi G, Pongor G, Boggs JE, Vargha A. Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene. J Am Chem Soc 1983, 105:7037-7047.
    • (1983) J Am Chem Soc , vol.105 , pp. 7037-7047
    • Pulay, P.1    Fogarasi, G.2    Pongor, G.3    Boggs, J.E.4    Vargha, A.5
  • 97
    • 0001202028 scopus 로고    scopus 로고
    • General derivative relations for anharmonic force fields
    • Allen WD, Császár AG, Szalay V, Mills IM. General derivative relations for anharmonic force fields. Mol Phys 1996, 89:1213-1221.
    • (1996) Mol Phys , vol.89 , pp. 1213-1221
    • Allen, W.D.1    Császár, A.G.2    Szalay, V.3    Mills, I.M.4
  • 98
    • 0000447168 scopus 로고
    • The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm
    • Allen WD, Császár AG, Horner DA. The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm. J Am Chem Soc 1992, 114:6834-6849.
    • (1992) J Am Chem Soc , vol.114 , pp. 6834-6849
    • Allen, W.D.1    Császár, A.G.2    Horner, D.A.3
  • 99
    • 0000899804 scopus 로고
    • Anharmonic force fields from analytic second derivatives: method and application to methyl bromide
    • Schneider W, Thiel W. Anharmonic force fields from analytic second derivatives: method and application to methyl bromide. Chem Phys Lett 1989, 157:367-373.
    • (1989) Chem Phys Lett , vol.157 , pp. 367-373
    • Schneider, W.1    Thiel, W.2
  • 101
    • 0344197300 scopus 로고
    • Anharmonic potential functions of polyatomic molecules. V. Transformations of general valence-force coordinates
    • Cihla Z, Pliva J. Anharmonic potential functions of polyatomic molecules. V. Transformations of general valence-force coordinates. Collect Czech Chem Commun 1963, 28:1232-1248.
    • (1963) Collect Czech Chem Commun , vol.28 , pp. 1232-1248
    • Cihla, Z.1    Pliva, J.2
  • 102
    • 0345491178 scopus 로고
    • Torsional coordinate in vibrational anharmonicity: application to ethylene
    • Machida K. Torsional coordinate in vibrational anharmonicity: application to ethylene. J Chem Phys 1966, 44:4186-4194.
    • (1966) J Chem Phys , vol.44 , pp. 4186-4194
    • Machida, K.1
  • 106
    • 0017009718 scopus 로고
    • Approximate relativistic corrections to atomic radial wave functions
    • Cowan RD, Griffin DC. Approximate relativistic corrections to atomic radial wave functions. J Opt Soc Am 1976, 66:1010-1014.
    • (1976) J Opt Soc Am , vol.66 , pp. 1010-1014
    • Cowan, R.D.1    Griffin, D.C.2
  • 107
    • 0035841892 scopus 로고    scopus 로고
    • Anatomy of relativistic energy corrections in light molecular systems
    • Tarczay G, Császár AG, Klopper W, Quiney HM. Anatomy of relativistic energy corrections in light molecular systems. Mol Phys 2001, 99:1769-1794.
    • (2001) Mol Phys , vol.99 , pp. 1769-1794
    • Tarczay, G.1    Császár, A.G.2    Klopper, W.3    Quiney, H.M.4
  • 108
    • 84956767824 scopus 로고
    • The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods
    • Hartree DR. The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods. Proc Cambridge Philos Soc 1928, 24:89-110.
    • (1928) Proc Cambridge Philos Soc , vol.24 , pp. 89-110
    • Hartree, D.R.1
  • 109
    • 84932819436 scopus 로고
    • The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion
    • Hartree DR. The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion. Proc Cambridge Philos Soc 1928, 24:111-132.
    • (1928) Proc Cambridge Philos Soc , vol.24 , pp. 111-132
    • Hartree, D.R.1
  • 110
    • 34250926854 scopus 로고
    • Näherungsmethode zur Lösung des quantenmechanishen Mehrkörperproblems
    • Fock V. Näherungsmethode zur Lösung des quantenmechanishen Mehrkörperproblems. Z Phys 1930, 61:126-148.
    • (1930) Z Phys , vol.61 , pp. 126-148
    • Fock, V.1
  • 111
    • 36849113883 scopus 로고
    • Force constants and dipole-moment derivatives of molecules from perturbed Hartree-Fock calculations. I
    • Gerratt J, Mills IM. Force constants and dipole-moment derivatives of molecules from perturbed Hartree-Fock calculations. I. J Chem Phys 1968, 49:1719-1729.
    • (1968) J Chem Phys , vol.49 , pp. 1719-1729
    • Gerratt, J.1    Mills, I.M.2
  • 113
    • 0001198991 scopus 로고
    • The method of configuration interaction
    • Schaefer HF, ed. New York: Plenum
    • Shavitt I. The method of configuration interaction. In: Schaefer HF, ed. Methods of Electronic Structure Theory. New York: Plenum; 1977, 189-275.
    • (1977) Methods of Electronic Structure Theory , pp. 189-275
    • Shavitt, I.1
  • 116
    • 0037542453 scopus 로고    scopus 로고
    • Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field
    • Burcl R, Handy NC, Carter S. Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field. Spectrochim Acta Part A 2003, 59:1881-1893.
    • (2003) Spectrochim Acta Part A , vol.59 , pp. 1881-1893
    • Burcl, R.1    Handy, N.C.2    Carter, S.3
  • 117
    • 24644495503 scopus 로고    scopus 로고
    • Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
    • Boese AD, Klopper W, Martin JML. Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields. Int J Quant Chem 2005, 104:830-845.
    • (2005) Int J Quant Chem , vol.104 , pp. 830-845
    • Boese, A.D.1    Klopper, W.2    Martin, J.M.L.3
  • 118
    • 0000122016 scopus 로고
    • A full coupled-cluster singles and doubles model: the inclusion of disconnected triples
    • Purvis GD, Bartlett RJ. A full coupled-cluster singles and doubles model: the inclusion of disconnected triples. J Chem Phys 1982, 76:1910-1918.
    • (1982) J Chem Phys , vol.76 , pp. 1910-1918
    • Purvis, G.D.1    Bartlett, R.J.2
  • 119
    • 6944251055 scopus 로고
    • Note on an approximation treatment for many-electron systems
    • Møller C, Plesset MS. Note on an approximation treatment for many-electron systems. Phys Rev 1934, 46:618-622.
    • (1934) Phys Rev , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 120
    • 84855334530 scopus 로고    scopus 로고
    • An introduction to coupled cluster theory for computational chemists
    • Crawford TD, Schaefer HF. An introduction to coupled cluster theory for computational chemists. Rev Comp Chem 1999, 14:33-136.
    • (1999) Rev Comp Chem , vol.14 , pp. 33-136
    • Crawford, T.D.1    Schaefer, H.F.2
  • 121
  • 122
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning TH. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys 1989, 90:1007-1023.
    • (1989) J Chem Phys , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 123
    • 33748497962 scopus 로고
    • General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
    • Almlöf J, Taylor PR. General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms. J Chem Phys 1987, 86:4070-4077.
    • (1987) J Chem Phys , vol.86 , pp. 4070-4077
    • Almlöf, J.1    Taylor, P.R.2
  • 124
    • 21244447377 scopus 로고
    • On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules
    • Martin JML. On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules. Chem Phys Lett 1995, 242:343-350.
    • (1995) Chem Phys Lett , vol.242 , pp. 343-350
    • Martin, J.M.L.1
  • 126
    • 0000130251 scopus 로고    scopus 로고
    • A high level ab initio map and direct statistical treatment of the fragmentation of singlet ketene
    • Klippenstein SJ, East ALL, Allen WD. A high level ab initio map and direct statistical treatment of the fragmentation of singlet ketene. J Chem Phys 1996, 105:118-140.
    • (1996) J Chem Phys , vol.105 , pp. 118-140
    • Klippenstein, S.J.1    East, A.L.L.2    Allen, W.D.3
  • 127
    • 0000860346 scopus 로고
    • Quasistable extreme motion vibrational states of HFCO above its dissociation threshold
    • Choi YS, Moore CB. Quasistable extreme motion vibrational states of HFCO above its dissociation threshold. J Chem Phys 1991, 94:5414-5425.
    • (1991) J Chem Phys , vol.94 , pp. 5414-5425
    • Choi, Y.S.1    Moore, C.B.2
  • 128
    • 36549099651 scopus 로고
    • Dynamics of intramolecular vibrational-energy redistribution (IVR). 2. Excess energy-dependence
    • Felker PM, Zewail AH. Dynamics of intramolecular vibrational-energy redistribution (IVR). 2. Excess energy-dependence. J Phys Chem 1985, 82:2975-2993.
    • (1985) J Phys Chem , vol.82 , pp. 2975-2993
    • Felker, P.M.1    Zewail, A.H.2
  • 129
    • 0040370662 scopus 로고
    • Intramolecular dynamics from eigenstate-resolved infrared spectra
    • Lehmann KK, Scoles G, Pate BH. Intramolecular dynamics from eigenstate-resolved infrared spectra. Ann Rev Phys Chem 1994, 45:241-274.
    • (1994) Ann Rev Phys Chem , vol.45 , pp. 241-274
    • Lehmann, K.K.1    Scoles, G.2    Pate, B.H.3
  • 130
    • 0001675855 scopus 로고    scopus 로고
    • Vibrational spectroscopy and intramolecular energy transfer in isocyanic acid (HNCO)
    • Coffey MJ, Berghout HL, Woods E, Crim FF. Vibrational spectroscopy and intramolecular energy transfer in isocyanic acid (HNCO). J Chem Phys 1999, 110:10850-10862.
    • (1999) J Chem Phys , vol.110 , pp. 10850-10862
    • Coffey, M.J.1    Berghout, H.L.2    Woods, E.3    Crim, F.F.4
  • 131
    • 0001339771 scopus 로고    scopus 로고
    • Photoinitiated decomposition of HNCO near the H+NCO threshold: centrifugal barriers and channel competition
    • Zyrianov M, Sanov A, Droz-Georget Th, Reisler H. Photoinitiated decomposition of HNCO near the H+NCO threshold: centrifugal barriers and channel competition. J Chem Phys 1999, 110:10774-10783.
    • (1999) J Chem Phys , vol.110 , pp. 10774-10783
    • Zyrianov, M.1    Sanov, A.2    Droz-Georget, T.3    Reisler, H.4
  • 132
    • 33750145878 scopus 로고    scopus 로고
    • Mode-dependent enhancement of photodissociation and photoionization in a seven atom molecule
    • Golan A, Rosenwaks S, Bar I. Mode-dependent enhancement of photodissociation and photoionization in a seven atom molecule. J Chem Phys 2006, 125:151103.
    • (2006) J Chem Phys , vol.125 , pp. 151103
    • Golan, A.1    Rosenwaks, S.2    Bar, I.3
  • 133
    • 0001081083 scopus 로고
    • Influence of vibrations on molecular structure determination. I. General formulation of vibration-rotation interactions
    • Herschbach DR, Laurie VW. Influence of vibrations on molecular structure determination. I. General formulation of vibration-rotation interactions. J Chem Phys 1962, 37:1668-1686.
    • (1962) J Chem Phys , vol.37 , pp. 1668-1686
    • Herschbach, D.R.1    Laurie, V.W.2
  • 134
    • 0002395349 scopus 로고
    • Effects of anharmonic vibrations on molecular properties
    • Lounila J, Wasser R, Diehl P. Effects of anharmonic vibrations on molecular properties. Mol Phys 1987, 62:19-31.
    • (1987) Mol Phys , vol.62 , pp. 19-31
    • Lounila, J.1    Wasser, R.2    Diehl, P.3
  • 135
    • 0000961038 scopus 로고
    • A relation between internuclear distances and bond force constants
    • Badger RM. A relation between internuclear distances and bond force constants. J Chem Phys 1934, 2:128-131.
    • (1934) J Chem Phys , vol.2 , pp. 128-131
    • Badger, R.M.1
  • 136
    • 0000353869 scopus 로고
    • CH bond length variations due to the intramolecular environment: a comparison of the results obtained by the method of isolated CH stretching frequencies and by ab initio gradient calculations
    • McKean DC, Boggs JE, Schäfer L. CH bond length variations due to the intramolecular environment: a comparison of the results obtained by the method of isolated CH stretching frequencies and by ab initio gradient calculations. J Mol Struct 1984, 116:313-330.
    • (1984) J Mol Struct , vol.116 , pp. 313-330
    • McKean, D.C.1    Boggs, J.E.2    Schäfer, L.3
  • 137
    • 0000348182 scopus 로고
    • The local mode model and overtone spectra: a probe of molecular structure and conformation
    • Henry BR. The local mode model and overtone spectra: a probe of molecular structure and conformation. Acc Chem Res 1987, 20:429-435.
    • (1987) Acc Chem Res , vol.20 , pp. 429-435
    • Henry, B.R.1
  • 138
    • 0001256278 scopus 로고
    • First-principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers
    • Martin JML, Francois JP, Gijbels R. First-principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers. J Chem Phys 1992, 96:7633-7645.
    • (1992) J Chem Phys , vol.96 , pp. 7633-7645
    • Martin, J.M.L.1    Francois, J.P.2    Gijbels, R.3
  • 139
    • 0001511992 scopus 로고
    • On the relationship of normal modes to local modes in molecular vibrations
    • Mills IM, Robiette AG. On the relationship of normal modes to local modes in molecular vibrations. Mol Phys 1985, 56:743-765.
    • (1985) Mol Phys , vol.56 , pp. 743-765
    • Mills, I.M.1    Robiette, A.G.2


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