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 ◽

Download Full-text

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 ◽

Download Full-text

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 ◽

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

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 ◽

Download Full-text

ChemInform Abstract: AN AB INITIO STUDY OF THE IN-PLANE HARMONIC FORCE FIELD AND FREQUENCIES OF CIS- AND TRANS-GLYOXAL

Chemischer Informationsdienst ◽

10.1002/chin.198010043 ◽

1980 ◽

Vol 11 (10) ◽

Author(s):

C. W. BOCK ◽

P. GEORGE ◽

M. TRACHTMAN

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Harmonic Force ◽

Download Full-text

Structure, ab initio harmonic force field and infrared spectrum of CH 3 C As

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00041-1 ◽

1999 ◽

Vol 485-486 ◽

pp. 51-56 ◽

Author(s):

P. Dréan ◽

H. Bürger ◽

J. Demaison ◽

J.E. Boggs

Keyword(s):

Infrared Spectrum ◽

Force Field ◽

Ab Initio ◽

Download Full-text

Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80265-3 ◽

1979 ◽

Vol 51 ◽

pp. 17-26 ◽

Author(s):

Børge Bak ◽

Flemming M. Nicolaisen ◽

Ole J. Nielsen ◽

Steen Skaarup

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Download Full-text

The harmonic force field for PF5 from ab initio calculations and experimental data. Comparisons with SiF4, PF3, and SF6

The Journal of Chemical Physics ◽

10.1063/1.453448 ◽

1987 ◽

Vol 87 (11) ◽

pp. 6626-6634 ◽

Author(s):

Colin J. Marsden

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Download Full-text