메뉴 건너뛰기




Volumn 119, Issue 21, 2015, Pages 5335-5343

Nature of the chemical bond and origin of the inverted dipole moment in boron fluoride: A generalized valence bond approach

Author keywords

[No Author keywords available]

Indexed keywords

BORON; CARRIER CONCENTRATION; DIPOLE MOMENT; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRONS; EXCITED STATES; GROUND STATE; MOLECULES; WAVE FUNCTIONS;

EID: 84930630772     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp510085r     Document Type: Article
Times cited : (35)

References (50)
  • 1
    • 36149003131 scopus 로고
    • Isotopic Mass Ratios, Magnetic Moments and the Sign of the Electric Dipole Moment in Carbon Monoxide
    • Rosenblum, B.; Nethercot, A.; Townes, C. Isotopic Mass Ratios, Magnetic Moments and the Sign of the Electric Dipole Moment in Carbon Monoxide Phys. Rev. 1958, 109, 400-412
    • (1958) Phys. Rev. , vol.109 , pp. 400-412
    • Rosenblum, B.1    Nethercot, A.2    Townes, C.3
  • 2
    • 0001475195 scopus 로고
    • Electric Dipole Moment of Carbon Monoxide
    • Muenter, J. S. Electric Dipole Moment of Carbon Monoxide J. Mol. Spectrosc. 1975, 55, 490-491
    • (1975) J. Mol. Spectrosc. , vol.55 , pp. 490-491
    • Muenter, J.S.1
  • 3
    • 0000949516 scopus 로고
    • Electric and Magnetic Properties of Carbon Monoxide by Molecular-Beam Electric-Resonance Spectroscopy
    • Meerts, W. L.; De Leeuw, F. H.; Dymanus, A. Electric and Magnetic Properties of Carbon Monoxide by Molecular-Beam Electric-Resonance Spectroscopy Chem. Phys. 1977, 22, 319-324
    • (1977) Chem. Phys. , vol.22 , pp. 319-324
    • Meerts, W.L.1    De Leeuw, F.H.2    Dymanus, A.3
  • 5
    • 46149128739 scopus 로고
    • Fully Numerical Hartree-Fock Methods for Molecules
    • Laaksonen, L.; Pyykkö, P.; Sundholm, D. Fully Numerical Hartree-Fock Methods for Molecules Comput. Phys. Rep. 1986, 4, 313-344
    • (1986) Comput. Phys. Rep. , vol.4 , pp. 313-344
    • Laaksonen, L.1    Pyykkö, P.2    Sundholm, D.3
  • 6
    • 0042067244 scopus 로고
    • Bond Length, Dipole Moment, and Harmonic Frequency of CO
    • Barnes, L. A.; Liu, B.; Lindh, R. Bond Length, Dipole Moment, and Harmonic Frequency of CO J. Chem. Phys. 1993, 98, 3972-3977
    • (1993) J. Chem. Phys. , vol.98 , pp. 3972-3977
    • Barnes, L.A.1    Liu, B.2    Lindh, R.3
  • 7
    • 36549094614 scopus 로고
    • One-Electron Properties of Several Small Molecules Using Near Hartree-Fock Limit Basis Sets
    • Feller, D.; Boyle, C. M.; Davidson, E. R. One-Electron Properties of Several Small Molecules Using Near Hartree-Fock Limit Basis Sets J. Chem. Phys. 1987, 86, 3424-3440
    • (1987) J. Chem. Phys. , vol.86 , pp. 3424-3440
    • Feller, D.1    Boyle, C.M.2    Davidson, E.R.3
  • 8
    • 36749121054 scopus 로고
    • Multiconfiguration Self-Consistent-Field Calculation of the Dipole Moment Function of CO(X 1+)
    • Billingsley, F. P., II; Krauss, M Multiconfiguration Self-Consistent-Field Calculation of the Dipole Moment Function of CO(X 1+) J. Chem. Phys. 1974, 60, 4130-4144
    • (1974) J. Chem. Phys. , vol.60 , pp. 4130-4144
    • Billingsley, F.P.I.I.1    Krauss, M.2
  • 9
    • 84902193853 scopus 로고    scopus 로고
    • Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective
    • Fantuzzi, F.; Nascimento, M. A. C. Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective J. Chem. Theory Comput. 2014, 10, 2322-2332
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 2322-2332
    • Fantuzzi, F.1    Nascimento, M.A.C.2
  • 11
    • 0000461155 scopus 로고
    • Studies in Molecular Structure. I. Scope and Summary of the Diatomic Molecule Program
    • Ransil, B. J. Studies in Molecular Structure. I. Scope and Summary of the Diatomic Molecule Program Rev. Mod. Phys. 1960, 32, 239-244
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 239-244
    • Ransil, B.J.1
  • 12
    • 0001154430 scopus 로고
    • Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomics
    • Fraga, S.; Ransil, B. J. Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomics J. Chem. Phys. 1962, 36, 1127-1142
    • (1962) J. Chem. Phys. , vol.36 , pp. 1127-1142
    • Fraga, S.1    Ransil, B.J.2
  • 13
    • 36849118211 scopus 로고
    • Electronic Structure of N2, CO, and BF
    • Nesbet, R. K. Electronic Structure of N2, CO, and BF J. Chem. Phys. 1964, 40, 3619-3633
    • (1964) J. Chem. Phys. , vol.40 , pp. 3619-3633
    • Nesbet, R.K.1
  • 14
    • 36849132259 scopus 로고
    • Valence Excited States of N2, CO, and BF
    • Nesbet, R. K. Valence Excited States of N2, CO, and BF J. Chem. Phys. 1965, 43, 4403-4409
    • (1965) J. Chem. Phys. , vol.43 , pp. 4403-4409
    • Nesbet, R.K.1
  • 15
    • 0000617147 scopus 로고
    • Electronic Structure of CO and BF
    • Huo, W. M. Electronic Structure of CO and BF J. Chem. Phys. 1965, 43, 624-646
    • (1965) J. Chem. Phys. , vol.43 , pp. 624-646
    • Huo, W.M.1
  • 16
    • 84995179896 scopus 로고
    • Ground States of Linear Molecules: Dissociation Energies and Dipole Moments in the Hartree-Fock Approximation
    • Yoshimine, M.; Mclean, A. D. Ground States of Linear Molecules: Dissociation Energies and Dipole Moments in the Hartree-Fock Approximation Int. J. Quantum Chem. 1967, 1, 313-326
    • (1967) Int. J. Quantum Chem. , vol.1 , pp. 313-326
    • Yoshimine, M.1    McLean, A.D.2
  • 17
    • 0000972259 scopus 로고
    • Molecular Electric Polarizabilities
    • Sadlej, A. J. Molecular Electric Polarizabilities Theor. Chim. Acta 1978, 47, 205-216
    • (1978) Theor. Chim. Acta , vol.47 , pp. 205-216
    • Sadlej, A.J.1
  • 18
    • 84987068239 scopus 로고
    • Two-Dimensional, Fully Numerical Molecular Calculations. IV. Hartree-Fock-Slater Results on Second-Row Diatomic Molecules
    • Laaksonen, L.; Sundholm, D.; Pyykkö, P. Two-Dimensional, Fully Numerical Molecular Calculations. IV. Hartree-Fock-Slater Results on Second-Row Diatomic Molecules Int. J. Quantum Chem. 1985, 27, 601-612
    • (1985) Int. J. Quantum Chem. , vol.27 , pp. 601-612
    • Laaksonen, L.1    Sundholm, D.2    Pyykkö, P.3
  • 19
    • 3943080437 scopus 로고
    • The Generator Coordinate Hartree-Fock Method for Molecular Systems. Near Hartree-Fock Limit Calculations for N2, CO and BF
    • da Costa, H. F. M.; Simas, A. M.; Smith, V. H.; Trsic, M. The Generator Coordinate Hartree-Fock Method for Molecular Systems. Near Hartree-Fock Limit Calculations for N2, CO and BF Chem. Phys. Lett. 1992, 192, 195-198
    • (1992) Chem. Phys. Lett. , vol.192 , pp. 195-198
    • Da Costa, H.F.M.1    Simas, A.M.2    Smith, V.H.3    Trsic, M.4
  • 21
    • 0001375617 scopus 로고
    • Properties of the X 1∑ State of BF
    • Kurtz, H. A.; Jordan, K. D. Properties of the X 1∑ State of BF Chem. Phys. Lett. 1981, 81, 104-109
    • (1981) Chem. Phys. Lett. , vol.81 , pp. 104-109
    • Kurtz, H.A.1    Jordan, K.D.2
  • 22
    • 0011577040 scopus 로고
    • Ab Initio Calculations of Infrared Transition Rates in the Ground States of BF and BF+
    • Rosmus, P.; Werner, H.-J.; Grimm, M. Ab Initio Calculations of Infrared Transition Rates in the Ground States of BF and BF+ Chem. Phys. Lett. 1982, 92, 250-256
    • (1982) Chem. Phys. Lett. , vol.92 , pp. 250-256
    • Rosmus, P.1    Werner, H.-J.2    Grimm, M.3
  • 23
    • 0002946093 scopus 로고
    • Spectroscopic Properties of BH, BF, and HBF+ Calculated by SCEP-CEPA
    • Botschwina, P. Spectroscopic Properties of BH, BF, and HBF+ Calculated by SCEP-CEPA J. Mol. Spectrosc. 1986, 118, 76-87
    • (1986) J. Mol. Spectrosc. , vol.118 , pp. 76-87
    • Botschwina, P.1
  • 24
    • 2442478207 scopus 로고    scopus 로고
    • The Nature of the Chemical Bond Revisited. An Energy Partitioning Analysis of Diatomic Molecules E2 (E=N, Bi, F, I), CO and BF
    • Esterhuysen, C.; Frenking, G. The Nature of the Chemical Bond Revisited. An Energy Partitioning Analysis of Diatomic Molecules E2 (E=N, Bi, F, I), CO and BF Theor. Chem. Acc. 2004, 111, 381-389
    • (2004) Theor. Chem. Acc. , vol.111 , pp. 381-389
    • Esterhuysen, C.1    Frenking, G.2
  • 27
    • 36549103261 scopus 로고
    • An Ab Initio Investigation of the Spectroscopic Properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN-, and NO+
    • Peterson, K. A.; Woods, R. C. An Ab Initio Investigation of the Spectroscopic Properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN-, and NO+ J. Chem. Phys. 1987, 87, 4409
    • (1987) J. Chem. Phys. , vol.87 , pp. 4409
    • Peterson, K.A.1    Woods, R.C.2
  • 28
    • 0001756862 scopus 로고
    • Electric Dipole Polarity of Diatomic Molecules
    • Huzinaga, S.; Miyoshi, E.; Sekiya, M. Electric Dipole Polarity of Diatomic Molecules J. Comput. Chem. 1993, 14, 1440-1445
    • (1993) J. Comput. Chem. , vol.14 , pp. 1440-1445
    • Huzinaga, S.1    Miyoshi, E.2    Sekiya, M.3
  • 29
    • 21144475374 scopus 로고
    • Theoretical Study of the Optical and Generalized Oscillator Strengths for Transitions between Low-Lying Electronic States of the BF Molecule
    • Honigmann, M.; Hirsch, G.; Buenker, R. J. Theoretical Study of the Optical and Generalized Oscillator Strengths for Transitions between Low-Lying Electronic States of the BF Molecule Chem. Phys. 1993, 172, 59-71
    • (1993) Chem. Phys. , vol.172 , pp. 59-71
    • Honigmann, M.1    Hirsch, G.2    Buenker, R.J.3
  • 30
    • 27644459160 scopus 로고    scopus 로고
    • On the Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes: A Computational Study of Y···HCl Dimers (Y = N2, CO, BF)
    • McDowell, S. A. C.; Buckingham, A. D. On the Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes: a Computational Study of Y···HCl Dimers (Y = N2, CO, BF) J. Am. Chem. Soc. 2005, 127, 15515-15520
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 15515-15520
    • McDowell, S.A.C.1    Buckingham, A.D.2
  • 31
    • 76749134875 scopus 로고    scopus 로고
    • Cooperative and Diminutive Hydrogen Bonding in Y···HCN···HCN and NCH···Y···HCN Trimers (Y=BF,CO,N2)
    • McDowell, S. A. C.; Buckingham, A. D. Cooperative and Diminutive Hydrogen Bonding in Y···HCN···HCN and NCH···Y···HCN Trimers (Y=BF,CO,N2) J. Chem. Phys. 2010, 132, 064303
    • (2010) J. Chem. Phys. , vol.132 , pp. 064303
    • McDowell, S.A.C.1    Buckingham, A.D.2
  • 32
    • 84875146177 scopus 로고    scopus 로고
    • An Ab Initio Study of the Electronic Structure of BF and BF+
    • Magoulas, I.; Kalemos, A.; Mavridis, A. An Ab Initio Study of the Electronic Structure of BF and BF+ J. Chem. Phys. 2013, 138 104312
    • (2013) J. Chem. Phys. , vol.138 , pp. 104312
    • Magoulas, I.1    Kalemos, A.2    Mavridis, A.3
  • 33
    • 62549141480 scopus 로고    scopus 로고
    • Energy Partitioning for Generalized Product Functions: The Interference Contribution to the Energy of Generalized Valence Bond and Spin Coupled Wave Functions
    • Cardozo, T. M.; Nascimento, M. A. C. Energy Partitioning for Generalized Product Functions: The Interference Contribution to the Energy of Generalized Valence Bond and Spin Coupled Wave Functions J. Chem. Phys. 2009, 130 104102
    • (2009) J. Chem. Phys. , vol.130 , pp. 104102
    • Cardozo, T.M.1    Nascimento, M.A.C.2
  • 34
    • 70449380337 scopus 로고    scopus 로고
    • Chemical Bonding in the N2 Molecule and the Role of the Quantum Mechanical Interference Effect
    • Cardozo, T. M.; Nascimento, M. A. C. Chemical Bonding in the N2 Molecule and the Role of the Quantum Mechanical Interference Effect J. Phys. Chem. A 2009, 113, 12541-12548
    • (2009) J. Phys. Chem. A , vol.113 , pp. 12541-12548
    • Cardozo, T.M.1    Nascimento, M.A.C.2
  • 35
    • 33846673524 scopus 로고
    • The Physical Nature of the Chemical Bond
    • Ruedenberg, K. The Physical Nature of the Chemical Bond Rev. Mod. Phys. 1962, 34, 326-376
    • (1962) Rev. Mod. Phys. , vol.34 , pp. 326-376
    • Ruedenberg, K.1
  • 36
    • 0002297982 scopus 로고
    • Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of S2 which Satisfy Pauli's Principle
    • Goddard, W. Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of S2 which Satisfy Pauli's Principle Phys. Rev. 1967, 157, 73-80
    • (1967) Phys. Rev. , vol.157 , pp. 73-80
    • Goddard, W.1
  • 37
    • 0002317755 scopus 로고
    • Improved Quantum Theory of Many-Electron Systems. II. the Basic Method
    • Goddard, W. A. Improved Quantum Theory of Many-Electron Systems. II. The Basic Method Phys. Rev. 1967, 157, 81-93
    • (1967) Phys. Rev. , vol.157 , pp. 81-93
    • Goddard, W.A.1
  • 38
    • 77956843444 scopus 로고
    • General Theory of Spin-Coupled Wave Functions for Atoms and Molecules
    • Gerratt, J. General Theory of Spin-Coupled Wave Functions for Atoms and Molecules Adv. At. Mol. Phys. 1971, 7, 141-221
    • (1971) Adv. At. Mol. Phys. , vol.7 , pp. 141-221
    • Gerratt, J.1
  • 39
    • 77955883072 scopus 로고    scopus 로고
    • Interference Effect and the Nature of the Pi-Bonding in 1,3-Butadiene
    • Cardozo, T. M.; Freitas, G. N.; Nascimento, M. A. C. Interference Effect and the Nature of the Pi-Bonding in 1,3-Butadiene J. Phys. Chem. A 2010, 114, 8798-8805
    • (2010) J. Phys. Chem. A , vol.114 , pp. 8798-8805
    • Cardozo, T.M.1    Freitas, G.N.2    Nascimento, M.A.C.3
  • 40
    • 84878032364 scopus 로고    scopus 로고
    • Interference Energy in C-H and C-C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy
    • Vieira, F. S.; Fantuzzi, F.; Cardozo, T. M.; Nascimento, M. A. C. Interference Energy in C-H and C-C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy J. Phys. Chem. A 2013, 117, 4025-4034
    • (2013) J. Phys. Chem. A , vol.117 , pp. 4025-4034
    • Vieira, F.S.1    Fantuzzi, F.2    Cardozo, T.M.3    Nascimento, M.A.C.4
  • 41
    • 84859369166 scopus 로고    scopus 로고
    • The Role of Quantum-Mechanical Interference and Quasi-Classical Effects in Conjugated Hydrocarbons
    • Fantuzzi, F.; Cardozo, T. M.; Nascimento, M. A. C. The Role of Quantum-Mechanical Interference and Quasi-Classical Effects in Conjugated Hydrocarbons Phys. Chem. Chem. Phys. 2012, 14, 5479-5488
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 5479-5488
    • Fantuzzi, F.1    Cardozo, T.M.2    Nascimento, M.A.C.3
  • 42
    • 84900832834 scopus 로고    scopus 로고
    • The Non-Covalent Nature of the Molecular Structure of the Benzene Molecule
    • Cardozo, T. M.; Fantuzzi, F.; Nascimento, M. A. C. The Non-Covalent Nature of the Molecular Structure of the Benzene Molecule Phys. Chem. Chem. Phys. 2014, 16, 11024-11030
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 11024-11030
    • Cardozo, T.M.1    Fantuzzi, F.2    Nascimento, M.A.C.3
  • 43
    • 0000188793 scopus 로고
    • The Density Matrix in Many-Electron Quantum Mechanics. I. Generalized Product Functions. Factorization and Physical Interpretation of the Density Matrices
    • McWeeny, R. The Density Matrix in Many-Electron Quantum Mechanics. I. Generalized Product Functions. Factorization and Physical Interpretation of the Density Matrices Proc. R. Soc. London, Ser. A 1959, 253, 242-259
    • (1959) Proc. R. Soc. London, Ser. A , vol.253 , pp. 242-259
    • McWeeny, R.1
  • 44
    • 0037026448 scopus 로고    scopus 로고
    • VB2000: Pushing Valence Bond Theory to New Limits
    • Li, J.; McWeeny, R. VB2000: Pushing Valence Bond Theory to New Limits Int. J. Quantum Chem. 2002, 89, 208-216
    • (2002) Int. J. Quantum Chem. , vol.89 , pp. 208-216
    • Li, J.1    McWeeny, R.2
  • 46
    • 84930664471 scopus 로고    scopus 로고
    • Version 7.9; Schrödinger: New York, NY, USA
    • Jaguar, Version 7.9; Schrödinger: New York, NY, USA, 2012.
    • (2012) Jaguar
  • 47
    • 0011525683 scopus 로고
    • Dissociation Energies of Group IIIA Monofluorides-The Possibility of Potential Maxima in Their Excited πstates
    • Murad, E.; Hildenbrand, D. L.; Main, R. P. Dissociation Energies of Group IIIA Monofluorides-The Possibility of Potential Maxima in Their Excited πStates J. Chem. Phys. 1966, 45, 263-269
    • (1966) J. Chem. Phys. , vol.45 , pp. 263-269
    • Murad, E.1    Hildenbrand, D.L.2    Main, R.P.3
  • 49
    • 0003854956 scopus 로고
    • National Standard Reference Data Series, NSRDS-NBS 31; National Bureau of Standards: Washington, DC, USA
    • Darwent, B. deB. Bond Dissociation Energies in Simple Molecules; National Standard Reference Data Series, NSRDS-NBS 31; National Bureau of Standards: Washington, DC, USA, 1970.
    • (1970) Bond Dissociation Energies in Simple Molecules
    • Darwent, B.1
  • 50
    • 0001558387 scopus 로고
    • The Millimeter and Submillimeter-Wave Spectrum of Boron Monofluoride: Equilibrium Structure
    • Cazzoli, G.; Cludi, L.; Degli Esposti, C.; Dore, L. The Millimeter and Submillimeter-Wave Spectrum of Boron Monofluoride: Equilibrium Structure J. Mol. Spectrosc. 1989, 134, 159-167
    • (1989) J. Mol. Spectrosc. , vol.134 , pp. 159-167
    • Cazzoli, G.1    Cludi, L.2    Degli Esposti, C.3    Dore, L.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.