The ab-initio calculation of molecular vibrational frequencies and force constants

Structutal and Bonding - Structure and Bonding ◽

10.1007/bfb0118888 ◽

2008 ◽

pp. 213-263 ◽

Cited By ~ 15

Author(s):

C. J. H. Schutte

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

Force Constants

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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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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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Ab Initio Study of s-trans-1,3-Butadiene Using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies

The Journal of Physical Chemistry ◽

10.1021/j100007a020 ◽

1995 ◽

Vol 99 (7) ◽

pp. 1913-1918 ◽

Cited By ~ 35

Author(s):

Jin Yong Lee ◽

Ohyeon Hahn ◽

Sang Joo Lee ◽

Hyuk Soon Choi ◽

Hansu Shim ◽

...

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Force Constants ◽

Basis Set ◽

Ab Initio Study

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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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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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Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2005.01.041 ◽

2005 ◽

Vol 351 (6-7) ◽

pp. 489-494 ◽

Cited By ~ 9

Author(s):

V. Radhika Devi ◽

M. Bindu Madhavi ◽

E.L. Srihari ◽

Keshav N. Shrivastava ◽

Punit Boolchand

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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An ab initio calculation of the force field and vibrational frequencies of H2 CNH

Chemical Physics Letters ◽

10.1016/0009-2614(74)85096-7 ◽

1974 ◽

Vol 29 (4) ◽

pp. 580-584 ◽

Cited By ~ 35

Author(s):

P. Botschwina

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1.N-Methyl Acetamide

The Journal of Physical Chemistry A ◽

10.1021/jp013203y ◽

2001 ◽

Vol 105 (48) ◽

pp. 10922-10928 ◽

Cited By ~ 110

Author(s):

Jan Kubelka ◽

Timothy A. Keiderling

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

Basis Sets ◽

Amide Carbonyl

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Ab initio calculation of interatomic force constants in H6Si2O7 and the bulk modulus of ? quartz and ? cristobalite

Physics and Chemistry of Minerals ◽

10.1007/bf00307620 ◽

1980 ◽

Vol 6 (4) ◽

pp. 305-312 ◽

Cited By ~ 93

Author(s):

M. D. Newton ◽

M. O'Keeffe ◽

G. V. Gibbs

Keyword(s):

Bulk Modulus ◽

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Interatomic Force

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