Valence shell calculations on polyatomic molecules. II. Complete neglect of differential overlap-self-consistent field calculations on monosubstituted benzenes

John E. Bloor; Donna L. Breen

doi:10.1021/j100848a054

Valence shell calculations on polyatomic molecules. II. Complete neglect of differential overlap-self-consistent field calculations on monosubstituted benzenes

The Journal of Physical Chemistry ◽

10.1021/j100848a054 ◽

1968 ◽

Vol 72 (2) ◽

pp. 716-722 ◽

Cited By ~ 92

Author(s):

John E. Bloor ◽

Donna L. Breen

Keyword(s):

Polyatomic Molecules ◽

Valence Shell ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Complete Neglect ◽

Monosubstituted Benzenes ◽

Neglect Of Differential Overlap

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Valence-shell calculations on polyatomic molecules. I. Complete neglect of differential overlap self consistent field calculations on nitrogen and oxygen heterocyclics

Journal of the American Chemical Society ◽

10.1021/ja01002a005 ◽

1967 ◽

Vol 89 (26) ◽

pp. 6835-6841 ◽

Cited By ~ 99

Author(s):

John E. Bloor ◽

Donna L. Breen

Keyword(s):

Polyatomic Molecules ◽

Valence Shell ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Self-consistent-field cluster calculations ofNi2+centers in cubic ZnS, CdS, and ZnSe in the complete-neglect-of-differential-overlap approximation

Physical Review B ◽

10.1103/physrevb.32.5273 ◽

1985 ◽

Vol 32 (8) ◽

pp. 5273-5279 ◽

Cited By ~ 3

Author(s):

D. Weider ◽

U. Scherz

Keyword(s):

Consistent Field ◽

Cluster Calculations ◽

Self Consistent ◽

Self Consistent Field ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Self-consistent-field-complete-neglect-of-differential-overlap cluster calculations of deep impurities in semiconductors

Physical Review B ◽

10.1103/physrevb.21.5717 ◽

1980 ◽

Vol 21 (12) ◽

pp. 5717-5723 ◽

Cited By ~ 17

Author(s):

C. M. Müller ◽

U. Scherz

Keyword(s):

Consistent Field ◽

Cluster Calculations ◽

Impurities In Semiconductors ◽

Self Consistent ◽

Self Consistent Field ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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ChemInform Abstract: NON-EMPIRICAL VALENCE-SHELL SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATIONS ON GROUP 5 TRI- AND PENTA-HALIDES

Chemischer Informationsdienst ◽

10.1002/chin.197628002 ◽

1976 ◽

Vol 7 (28) ◽

pp. no-no

Author(s):

JOHN N. MURRELL ◽

CAROLE E. SCOLLARY

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Valence Shell ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Group 5

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ChemInform Abstract: ELECTRONIC SYMMETRY BREAKING IN POLYATOMIC MOLECULES. MULTICONFIGURATION SELF-CONSISTENT FIELD STUDY OF THE CYCLOPROPENYL RADICAL C3H3

Chemischer Informationsdienst ◽

10.1002/chin.198415078 ◽

1984 ◽

Vol 15 (15) ◽

Author(s):

M. R. HOFFMANN ◽

W. D. LAIDIG ◽

K. S. KIM ◽

D. J. FOX ◽

H. F. III SCHAEFER

Keyword(s):

Symmetry Breaking ◽

Field Study ◽

Polyatomic Molecules ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Comparison of self-consistent field treatments of kinetic couplings in calculations on polyatomic molecules

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00714-3 ◽

1998 ◽

Vol 293 (1-2) ◽

pp. 103-109

Author(s):

Anne B. McCoy

Keyword(s):

Polyatomic Molecules ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3

The Journal of Chemical Physics ◽

10.1063/1.446452 ◽

1984 ◽

Vol 80 (1) ◽

pp. 338-343 ◽

Cited By ~ 13

Author(s):

Mark R. Hoffmann ◽

William D. Laidig ◽

Kwang S. Kim ◽

Douglas J. Fox ◽

Henry F. Schaefer

Keyword(s):

Symmetry Breaking ◽

Field Study ◽

Polyatomic Molecules ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Numerical self-consistent field method for polyatomic molecules

Molecular Physics ◽

10.1080/00268970010012608 ◽

2001 ◽

Vol 99 (4) ◽

pp. 327-334 ◽

Cited By ~ 9

Author(s):

DIRK ANDRAE

Keyword(s):

Field Method ◽

Polyatomic Molecules ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Localized bonds in self-consistent-field wave functions for polyatomic molecules. II. Boron hydrides

Journal of the American Chemical Society ◽

10.1021/ja00716a002 ◽

1970 ◽

Vol 92 (13) ◽

pp. 3847-3853 ◽

Cited By ~ 39

Author(s):

Eugene. Switkes ◽

William N. Lipscomb ◽

Marshall D. Newton

Keyword(s):

Polyatomic Molecules ◽

Wave Functions ◽

Boron Hydrides ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approach

The Journal of Physical Chemistry ◽

10.1021/j100273a008 ◽

1986 ◽

Vol 90 (1) ◽

pp. 20-30 ◽

Cited By ~ 137

Author(s):

Mark A. Ratner ◽

R. B. Gerber

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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