Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants

Marshall D. Newton; William A. Lathan; Warren J. Hehre; John A. Pople

doi:10.1063/1.1673611

Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants

The Journal of Chemical Physics ◽

10.1063/1.1673611 ◽

1970 ◽

Vol 52 (8) ◽

pp. 4064-4072 ◽

Cited By ~ 209

Author(s):

Marshall D. Newton ◽

William A. Lathan ◽

Warren J. Hehre ◽

John A. Pople

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ab Initio Calculation ◽

Force Constants ◽

Self Consistent ◽

Equilibrium Geometries

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Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”

Theoretical Chemistry Accounts ◽

10.1007/978-3-662-10421-7_39 ◽

2000 ◽

pp. 294-296

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Polyatomic Molecules ◽

Force Constants ◽

Equilibrium Geometries

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Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”

Theoretical Chemistry Accounts ◽

10.1007/s002149900024 ◽

2000 ◽

Vol 103 (3) ◽

pp. 0294-0296 ◽

Cited By ~ 3

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Polyatomic Molecules ◽

Force Constants ◽

Equilibrium Geometries

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Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory"

Theoretical Chemistry Accounts ◽

10.1007/s002140050040 ◽

2000 ◽

Vol 103 (3-4) ◽

pp. 294-296

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Polyatomic Molecules ◽

Force Constants ◽

Equilibrium Geometries

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Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries

The Journal of Chemical Physics ◽

10.1063/1.1669925 ◽

1968 ◽

Vol 49 (10) ◽

pp. 4643-4650 ◽

Cited By ~ 106

Author(s):

M. S. Gordon ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Equilibrium Geometries ◽

Calculated Equilibrium

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Ab initio calculation of the barrier to internal rotation in propylene using a Guassian basis self-consistent field wave function

Journal of the American Chemical Society ◽

10.1021/ja01033a001 ◽

1969 ◽

Vol 91 (5) ◽

pp. 1045-1052 ◽

Cited By ~ 26

Author(s):

Mark L. Unland ◽

John R. Van Wazer ◽

John H. Letcher

Keyword(s):

Wave Function ◽

Ab Initio ◽

Internal Rotation ◽

Ab Initio Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Ab Initio Calculation of Harmonic Force Constants. II. Application to Gaussian Wavefunctions for H2+

The Journal of Chemical Physics ◽

10.1063/1.1671894 ◽

1969 ◽

Vol 51 (11) ◽

pp. 4997-5001 ◽

Cited By ~ 20

Author(s):

David M. Bishop ◽

A. Macias

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Harmonic Force

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Ab Initio Calculation of Harmonic Force Constants. VII. Results from Some Two‐Electron SCF Wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.1678408 ◽

1972 ◽

Vol 57 (3) ◽

pp. 1364-1365 ◽

Cited By ~ 1

Author(s):

A. Macias

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Harmonic Force

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Study on Raffenetti's P File Format in Conventional Ab Initio Self-Consistent-Field Molecular Orbital Calculations in Parallel Computational Environment

Journal of Computer Chemistry Japan ◽

10.2477/jccj.h2020 ◽

2008 ◽

Vol 7 (5) ◽

pp. 179-184

Author(s):

Hiroyuki TERAMAE ◽

Kazushige OHTAWARA

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

File Format ◽

Computational Environment ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Radicals with internal hydrogen bonds: AB initio calculation of electronic structure. Main force constants and normal frequencies of 2-hydroxy-ethenyl-

Chemical Physics ◽

10.1016/0301-0104(78)85034-4 ◽

1978 ◽

Vol 28 (1-2) ◽

pp. 31-40 ◽

Cited By ~ 2

Author(s):

Tae-Kyu Ha ◽

M. Forster ◽

Hs.H. Günthard

Keyword(s):

Electronic Structure ◽

Hydrogen Bonds ◽

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Internal Hydrogen

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Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

The Journal of Physical Chemistry ◽

10.1021/j100222a009 ◽

1982 ◽

Vol 86 (25) ◽

pp. 4878-4882 ◽

Cited By ~ 40

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Vibrational Frequencies ◽

Atomic Fluorine ◽

Transition Structures ◽

Equilibrium Geometries

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