An ab innitio study of the structure, in-plane harmonic force field, and fundamental vibration frequencies of cis- and trans-acrolein

1979 ◽  
Vol 78 (2) ◽  
pp. 298-308 ◽  
Author(s):  
Charles W. Bock ◽  
Philip George ◽  
Mendel Trachtman
Keyword(s):  
Force Field ◽  
Vibration Frequencies ◽  
Harmonic Force ◽  
Fundamental Vibration ◽  
Cis And Trans

Schwingungsspektrum von CSFCl Vollständiger Satz von Anharmonizitätskonstanten; harmonische Schwingungsfre- quenzen ; korrigiertes harmonisches inneres Kraftfeld / Vibration Spectrum of CSFCl

1979 ◽  
Vol 34 (3) ◽  
pp. 325-332
Author(s):  
R. Hamm
Keyword(s):  
Infrared Spectrum ◽  
Force Field ◽  
Path Length ◽  
Vibration Spectrum ◽  
Vibration Frequencies ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Correction Terms ◽  
Anharmonicity Constants

Abstract The measurement of the infrared spectrum of CSFCl over a large spectral range from 300 cm -1 to 4000 cm -1 was done with a special cell allowing a path-length of up to 20 m. In that way it was possible to obtain a full set of anharmonicity constants by exploring combination and over-tone bands. Hereby the vibration frequencies of the fundamentals could be corrected for anharmonicity. The corrected values of the main species and of a further isotopic species were used to calculate the internal harmonic force field. The harmonic vibration correction terms needed for the determination of the rz-structure turned out to be changed only by 1% as com-pared with those values that were infered from a preliminary force field formerly.

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

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 ◽  
Ir Intensities

Symmetry Coordinates, Harmonic Force Field, and Mean Amplitudes for Light and Heavy Dibenzene Chromium

1971 ◽  
Vol 54 (4) ◽  
pp. 1517-1522 ◽  
Author(s):  
S. J. Cyvin ◽  
J. Brunvoll ◽  
Lothar Schäfer
Keyword(s):  
Force Field ◽  
Harmonic Force ◽  
Symmetry Coordinates
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