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 ◽

Cited By ~ 59

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 ◽

Cited By ~ 8

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 ◽

Cited By ~ 1

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. I. Molecular force field and vibrational spectrum

Chemical Physics ◽

10.1016/0301-0104(91)90030-w ◽

1991 ◽

Vol 149 (3) ◽

pp. 311-318 ◽

Cited By ~ 9

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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ChemInform Abstract: Methyl Vinyl Ketone in the Gas Phase, Investigated by Electron Diffraction, Infrared Band Contour Analysis and Microwave Spectroscopy, Supplemented with ab initio Calculations of Geometries and Force Fields.

ChemInform ◽

10.1002/chin.198930049 ◽

1989 ◽

Vol 20 (30) ◽

Author(s):

J. DE SMEDT ◽

F. VANHOUTEGHEM ◽

C. VAN ALSENOY ◽

H. J. GEISE ◽

B. VAN DER VEKEN ◽

...

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Microwave Spectroscopy ◽

Vinyl Ketone ◽

Contour Analysis ◽

Infrared Band ◽

Methyl Vinyl ◽

Band Contour

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The force field and molecular structure of dimethylsulfoxide from spectroscopic and gas electron diffraction data and ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00850-x ◽

2001 ◽

Vol 599 (1-3) ◽

pp. 177-193 ◽

Cited By ~ 17

Author(s):

Volker Typke ◽

Marwan Dakkouri

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Diffraction Data ◽

Gas Electron Diffraction ◽

Electron Diffraction Data

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Structure of gaseous methyl acetate as determined by joint analysis of electron diffraction, microwave and infrared spectroscopy, supplemented by a valence force field and constraints from geometry relaxed ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85005-0 ◽

1986 ◽

Vol 144 (3-4) ◽

pp. 265-279 ◽

Cited By ~ 43

Author(s):

W. Pyckhout ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Methyl Acetate ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field

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A reinvestigation of the molecular structure of dimethyl- N -nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00847-3 ◽

1999 ◽

Vol 485-486 ◽

pp. 153-161 ◽

Cited By ~ 3

Author(s):

Igor F. Shishkov ◽

Lyudmila V. Khristenko ◽

Victor A. Sipachev ◽

Lev V. Vilkov ◽

Svein Samdal ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Molecular Geometry ◽

Gas Electron Diffraction

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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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Perchlorovinylsilane (Cl2CCCl−SiCl3): Conformational Structure, Vibrational Analysis, and Torsional Potential Determined by Gas-Phase Electron Diffraction, ab Initio Calculations, and Variable Temperature Raman Spectroscopy

The Journal of Physical Chemistry A ◽

10.1021/jp971686t ◽

1997 ◽

Vol 101 (50) ◽

pp. 9641-9649 ◽

Cited By ~ 7

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen ◽

Karl Hassler ◽

Alan Richardson ◽

Uwe Pätzold ◽

...

Keyword(s):

Raman Spectroscopy ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Variable Temperature ◽

Vibrational Analysis ◽

Conformational Structure ◽

Torsional Potential ◽

Gas Phase Electron Diffraction

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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 ◽

Cited By ~ 39

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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