Ab initio computation of force constants. V. The theoretical anharmonic force fields and vibrational frequencies of methyl fluoride and methyl chloride

H. Bernhard Schlegel

doi:10.1063/1.435398

Ab initio computation of force constants. V. The theoretical anharmonic force fields and vibrational frequencies of methyl fluoride and methyl chloride

The Journal of Chemical Physics ◽

10.1063/1.435398 ◽

1999 ◽

Vol 67 (9) ◽

pp. 4194 ◽

Cited By ~ 35

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Force Fields ◽

Methyl Chloride ◽

Vibrational Frequencies ◽

Force Constants ◽

Methyl Fluoride ◽

Ab Initio Computation ◽

Anharmonic Force

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ChemInform Abstract: AB INITIO COMPUTATION OF FORCE CONSTANTS. V. THE THEORETICAL ANHARMONIC FORCE E FIELDS AND VIBRATIONAL FREQUENCIES OF METHYL FLUORIDE AND METHYL CHLORIDE

Chemischer Informationsdienst ◽

10.1002/chin.197808050 ◽

1978 ◽

Vol 9 (8) ◽

Author(s):

H. B. SCHLEGEL ◽

S. WOLFE ◽

F. BERNARDI

Keyword(s):

Ab Initio ◽

Methyl Chloride ◽

Vibrational Frequencies ◽

Force Constants ◽

Methyl Fluoride ◽

Ab Initio Computation ◽

Anharmonic Force

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Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol

The Journal of Chemical Physics ◽

10.1063/1.435397 ◽

1999 ◽

Vol 67 (9) ◽

pp. 4181 ◽

Cited By ~ 85

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Force Constants ◽

Ab Initio Computation ◽

Anharmonic Force

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ChemInform Abstract: AB INITIO COMPUTATION OF FORCE CONSTANTS. IV. THE THEORETICAL ANHARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF METHYLAMINE, METHANOL, AND METHANETHIOL

Chemischer Informationsdienst ◽

10.1002/chin.197808049 ◽

1978 ◽

Vol 9 (8) ◽

Author(s):

H. B. SCHLEGEL ◽

S. WOLFE ◽

F. BERNARDI

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Force Constants ◽

Ab Initio Computation ◽

Anharmonic Force

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Ab initio computation of force constants. The second and third period hydrides

The Journal of Chemical Physics ◽

10.1063/1.431757 ◽

1975 ◽

Vol 63 (8) ◽

pp. 3632-3638 ◽

Cited By ~ 140

Author(s):

H. Bernhard Schlegel ◽

Saul Wolfe ◽

Fernando Bernardi

Keyword(s):

Ab Initio ◽

Force Constants ◽

Ab Initio Computation

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ChemInform Abstract: AN AB INITIO INVESTIGATION OF THE HARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS- AND TRANS-1,2-DIFLUOROETHYLENE

Chemischer Informationsdienst ◽

10.1002/chin.197941046 ◽

1979 ◽

Vol 10 (41) ◽

Author(s):

C. W. BOCK ◽

P. GEORGE ◽

M. TRACHTMAN

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Harmonic Force ◽

Cis And Trans

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Ab initio computation of the force field and vibrational frequencies of the H2O·HF hydrogen bonded complex

Journal of Molecular Structure ◽

10.1016/0022-2860(77)85099-0 ◽

1977 ◽

Vol 39 (2) ◽

pp. 295-300 ◽

Cited By ~ 20

Author(s):

D.G. Lister ◽

P. Palmiari

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Frequencies ◽

Ab Initio Computation ◽

Hydrogen Bonded

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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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ChemInform Abstract: Combination of Theoretical ab Initio and Experimental Information To Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene.

Chemischer Informationsdienst ◽

10.1002/chin.198409069 ◽

1984 ◽

Vol 15 (9) ◽

Author(s):

P. PULAY ◽

G. FORGARASI ◽

G. PONGOR ◽

J. E. BOGGS ◽

A. VARGHA

Keyword(s):

Ab Initio ◽

Force Fields ◽

Experimental Information ◽

Force Constants ◽

Quantum Mechanical ◽

Harmonic Force

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The ab initio calculated molecular structures, force fields and vibrational frequencies of some organic azides

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85115-8 ◽

1986 ◽

Vol 142 ◽

pp. 285-290 ◽

Cited By ~ 9

Author(s):

C.E. Sjørgen ◽

C.J. Nielsen

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Organic Azides

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An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(80)90258-1 ◽

1980 ◽

Vol 84 (1) ◽

pp. 256-271 ◽

Cited By ~ 14

Author(s):

Charles W. Bock ◽

Mendel Trachtman ◽

Philip George

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Frequencies ◽

Performic Acid ◽

Ab Initio Study ◽

Anharmonic Force

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