-
1
-
-
36149003131
-
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
-
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
-
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
-
4
-
-
0001207330
-
The Dipole Moment of Carbon Monoxide
-
Scuseria, G. E.; Miller, M. D.; Jensen, F.; Geertsen, J. The Dipole Moment of Carbon Monoxide J. Chem. Phys. 1991, 94, 6660-6663
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6660-6663
-
-
Scuseria, G.E.1
Miller, M.D.2
Jensen, F.3
Geertsen, J.4
-
5
-
-
46149128739
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
20
-
-
0009605124
-
Infrared Emission Spectroscopy of BF and AlF
-
Zhang, K. Q.; Guo, B.; Braun, V.; Dulick, M.; Bernath, P. F. Infrared Emission Spectroscopy of BF and AlF J. Mol. Spectrosc. 1995, 170, 82-93
-
(1995)
J. Mol. Spectrosc.
, vol.170
, pp. 82-93
-
-
Zhang, K.Q.1
Guo, B.2
Braun, V.3
Dulick, M.4
Bernath, P.F.5
-
21
-
-
0001375617
-
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
-
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
-
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
-
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
-
25
-
-
79960237730
-
Bond Order and Chemical Properties of BF, CO, and N2
-
Martinie, R. J.; Bultema, J. J.; Vander Wal, M. N.; Burkhart, B. J.; Vander Griend, D. A.; DeKock, R. L. Bond Order and Chemical Properties of BF, CO, and N2 J. Chem. Educ. 2011, 88, 1094-1097
-
(2011)
J. Chem. Educ.
, vol.88
, pp. 1094-1097
-
-
Martinie, R.J.1
Bultema, J.J.2
Vander Wal, M.N.3
Burkhart, B.J.4
Vander Griend, D.A.5
Dekock, R.L.6
-
27
-
-
36549103261
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
45
-
-
84893169025
-
General Atomic and Molecular Electronic Structure System
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Montgomery, J. A. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Montgomery, J.A.7
-
46
-
-
84930664471
-
-
Version 7.9; Schrödinger: New York, NY, USA
-
Jaguar, Version 7.9; Schrödinger: New York, NY, USA, 2012.
-
(2012)
Jaguar
-
-
-
47
-
-
0011525683
-
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
-
48
-
-
0003919078
-
-
Van Nostrand Reinhold, New York, NY, USA
-
Huber, K.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold, New York, NY, USA, 1979.
-
(1979)
Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules
-
-
Huber, K.1
Herzberg, G.2
-
49
-
-
0003854956
-
-
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
-
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
|