Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2001.8335 ◽

2001 ◽

Vol 207 (2) ◽

pp. 224-237 ◽

Author(s):

J Vázquez ◽

J Demaison ◽

J.J López-González ◽

James E Boggs ◽

H.D Rudolph

Keyword(s):

Force Field ◽

Ab Initio ◽

Equilibrium Structure ◽

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The formate anion: An ab initio study of its equilibrium structure, general harmonic force field and fundamental vibrational frequencies

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(83)80002-5 ◽

1983 ◽

Vol 104 (1-2) ◽

pp. 9-22 ◽

Author(s):

A.R. Gregory ◽

K.G. Kidd ◽

G.W. Burton

Keyword(s):

Force Field ◽

Ab Initio ◽

Equilibrium Structure ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

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Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

Chemical Physics ◽

10.1016/0301-0104(89)87073-9 ◽

1989 ◽

Vol 130 (1-3) ◽

pp. 451-456 ◽

Author(s):

Javier Fernandez Sanz ◽

Antonio Marquez ◽

Claude Pouchan

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Spectra ◽

Harmonic Force ◽

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Ab initio anharmonic force field and equilibrium structure of propene

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2007.12.001 ◽

2008 ◽

Vol 248 (1) ◽

pp. 66-76 ◽

Author(s):

J. Demaison ◽

H.D. Rudolph

Keyword(s):

Force Field ◽

Ab Initio ◽

Equilibrium Structure ◽

Anharmonic Force

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An ab initio study of many isomers of S2O2. A combined theoretical and experimental analysis of the harmonic force field and molecular structure of cis-planar OSSO

Chemical Physics ◽

10.1016/0301-0104(90)87068-m ◽

1990 ◽

Vol 141 (2-3) ◽

pp. 335-353 ◽

Author(s):

Colin J. Marsden ◽

Brian J. Smith

Keyword(s):

Molecular Structure ◽

Force Field ◽

Ab Initio ◽

Experimental Analysis ◽

Ab Initio Study ◽

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Regularizing algorithm for determination of equilibrium geometry and harmonic force field of free molecules from joint use of electron diffraction, vibrational spectroscopy and ab initio data with application to benzene

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00428-6 ◽

1998 ◽

Vol 445 (1-3) ◽

pp. 243-258 ◽

Author(s):

I.V. Kochikov ◽

Yu.I. Tarasov ◽

G.M. Kuramshina ◽

V.P. Spiridonov ◽

A.G. Yagola ◽

...

Keyword(s):

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Equilibrium Geometry ◽

Harmonic Force ◽

Regularizing Algorithm ◽

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An ab initio and experimental study of the harmonic force field of diacetylene

Journal of Molecular Structure ◽

10.1016/0022-2860(93)08015-v ◽

1994 ◽

Vol 320 ◽

pp. 217-225 ◽

Author(s):

Gwilym A. Williams ◽

John N. Macdonald

Keyword(s):

Experimental Study ◽

Force Field ◽

Ab Initio ◽

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Highly correlated single‐reference studies of the O3 potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone

The Journal of Chemical Physics ◽

10.1063/1.456161 ◽

1989 ◽

Vol 90 (2) ◽

pp. 1077-1082 ◽

Author(s):

John F. Stanton ◽

William N. Lipscomb ◽

David H. Magers ◽

Rodney J. Bartlett

Keyword(s):

Force Field ◽

Potential Surface ◽

Equilibrium Structure ◽

Harmonic Force ◽

Highly Correlated

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ChemInform Abstract: AN AB INITIO STUDY OF THE HARMONIC FORCE FIELD AND VIBRATIONAL FREQUENCIES OF THIONYL IMIDE: BASIS SET AND ELECTRON CORRELATION EFFECTS

Chemischer Informationsdienst ◽

10.1002/chin.198229001 ◽

1982 ◽

Vol 13 (29) ◽

Author(s):

K. RAGHAVACHARI

Keyword(s):

Force Field ◽

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Harmonic Force ◽

Electron Correlation Effects

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ChemInform Abstract: AN AB INITIO STUDY OF THE STRUCTURE, IN-PLANE HARMONIC FORCE FIELD, AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS- AND TRANS-ACROLEIN

Chemischer Informationsdienst ◽

10.1002/chin.198010044 ◽

1980 ◽

Vol 11 (10) ◽

Author(s):

C. W. BOCK ◽

P. GEORGE ◽

M. TRACHTMAN

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibration Frequencies ◽

Ab Initio Study ◽

Harmonic Force ◽

Fundamental Vibration ◽

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An ab initio study of the in-plane harmonic force field and frequencies of cis- and trans-glyoxal

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(79)90004-3 ◽

1979 ◽

Vol 78 (2) ◽

pp. 248-256 ◽

Author(s):

Charles W. Bock ◽

Philip George ◽

Mendel Trachtman

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Harmonic Force ◽

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