Ab initio calculations of molecular and electronic structure of disilane. I. Molecular force field and vibrational spectrum

Chemical Physics ◽

10.1016/0301-0104(91)90030-w ◽

1991 ◽

Vol 149 (3) ◽

pp. 311-318 ◽

Author(s):

Antonio Márquez ◽

Javier Fernández Sanz ◽

Michel Gelizé ◽

Alain Dargelos

Keyword(s):

Electronic Structure ◽

Vibrational Spectrum ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Force ◽

Molecular Force Field ◽

Molecular And Electronic Structure

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Syn—gauche equilibrium of methyl vinyl sulphide studied by the combined use of microwave and raman spectroscopy, electron diffraction, and molecular force field and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80236-7 ◽

1979 ◽

Vol 57 ◽

pp. 105-121 ◽

Author(s):

S. Samdal ◽

H.M. Seip ◽

T. Torgrimsen

Keyword(s):

Raman Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Methyl Vinyl ◽

Molecular Force ◽

Combined Use ◽

Molecular Force Field

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Conformational Study of Acyclic Alcohols by NMR Spectroscopic Analysis, Molecular Force Field and Ab Initio Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.59.3125 ◽

1986 ◽

Vol 59 (10) ◽

pp. 3125-3130 ◽

Author(s):

Kazuhisa Abe ◽

Kohichi Ito ◽

Hiroko Suezawa ◽

Minoru Hirota ◽

Motohiro Nishio

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Analysis ◽

Conformational Study ◽

Molecular Force ◽

Molecular Force Field

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Constraints on the values of force constants for molecular force field models based on ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09506-3 ◽

1997 ◽

Vol 410-411 ◽

pp. 457-461 ◽

Author(s):

G.M. Kuramshina ◽

F. Weinhold

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Force Constants ◽

Molecular Force ◽

Molecular Force Field

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Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra

Chemical Physics ◽

10.1016/0301-0104(91)87120-k ◽

1991 ◽

Vol 150 (3) ◽

pp. 466

Author(s):

Michel Gelizé ◽

Alain Dargelos ◽

Antonio Márquez ◽

Javier Fernández Sanz

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Spectra ◽

Vacuum Uv ◽

Molecular And Electronic Structure

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Chapter 11. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization

Inverse Problems of Vibrational Spectroscopy ◽

10.1515/9783110943269.259 ◽

2014 ◽

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Ab initio Calculations of the Geometry, Electronic Structure, and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane

Russian Journal of General Chemistry ◽

10.1023/b:rugc.0000007613.76643.95 ◽

2003 ◽

Vol 73 (7) ◽

pp. 1065-1071 ◽

Author(s):

I. M. Lazarev ◽

G. V. Ratovskii ◽

E. I. Brodskaya ◽

N. F. Lazareva

Keyword(s):

Electronic Structure ◽

Vibrational Spectrum ◽

Ab Initio Calculations ◽

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Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov’s method of regularization

The Journal of Chemical Physics ◽

10.1063/1.466619 ◽

1994 ◽

Vol 100 (2) ◽

pp. 1414-1424 ◽

Author(s):

G. M. Kuramshina ◽

F. Weinhold ◽

I. V. Kochikov ◽

A. G. Yagola ◽

Yu. A. Pentin

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra

Chemical Physics ◽

10.1016/0301-0104(91)90033-p ◽

1991 ◽

Vol 149 (3) ◽

pp. 333-339 ◽

Author(s):

Michel Gelizé ◽

Alain Dargelos ◽

Antonio Márquez ◽

Javier Fernández Sanz

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Spectra ◽

Vacuum Uv ◽

Molecular And Electronic Structure

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Vibrational Analysis of Nucleic Acids. 2. Ab Initio Calculation of the Molecular Force Field and Normal Modes of Dimethyl Phosphate

The Journal of Physical Chemistry ◽

10.1021/j100031a039 ◽

1995 ◽

Vol 99 (31) ◽

pp. 12054-12062 ◽

Author(s):

Yifu Guan ◽

Godwin S.-C. Choy ◽

Rainer Glaser ◽

George J. Thomas

Keyword(s):

Nucleic Acids ◽

Force Field ◽

Ab Initio ◽

Ab Initio Calculation ◽

Normal Modes ◽

Vibrational Analysis ◽

Dimethyl Phosphate ◽

Molecular Force ◽

Molecular Force Field

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Vibrational spectra of methylstannane: a molecular force field and dipole moment derivatives from ab initio second-order Moeller-Plesset calculations

The Journal of Physical Chemistry ◽

10.1021/j100312a010 ◽

1988 ◽

Vol 92 (1) ◽

pp. 28-33 ◽

Author(s):

C. Pouchan ◽

G. Lespes ◽

A. Dargelos

Keyword(s):

Dipole Moment ◽

Force Field ◽

Ab Initio ◽

Vibrational Spectra ◽

Second Order ◽

Molecular Force ◽

Molecular Force Field

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