scholarly journals Molecular Vibrations of Sulphur Trioxide. Accurate Determination of Harmonic Force Field, and Calculated Mean Amplitudes and Shrinkage Effect.

1967 ◽  
Vol 21 ◽  
pp. 1581-1586 ◽  
Author(s):  
R. Stølevik ◽  
B. Andersen ◽  
S. J. Cyvin ◽  
J. Brunvoll ◽  
G. Eriksson ◽  
...  
Keyword(s):  
Force Field ◽  
Accurate Determination ◽  
Molecular Vibrations ◽  
Harmonic Force ◽  
Shrinkage Effect ◽  
Sulphur Trioxide

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.

A combined empirical-ab initio determination of the general harmonic force field of ketene

1987 ◽  
Vol 125 (1) ◽  
pp. 196-213 ◽  
Author(s):  
J.L. Duncan ◽  
A.M. Ferguson ◽  
J. Harper ◽  
K.H. Tonge
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Harmonic Force

scholarly journals Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution

2013 ◽  
Vol 9 (8) ◽  
pp. 3626-3636 ◽  
Author(s):  
Laura Hermosilla ◽  
Giacomo Prampolini ◽  
Paloma Calle ◽  
José Manuel García de la Vega ◽  
Giuseppe Brancato ◽  
...  
Keyword(s):  
Force Field ◽  
Accurate Determination ◽  
Nitroxide Radicals ◽  
Amber Force Field ◽  
Epr Parameters

ChemInform Abstract: A Combined Empirical-ab initio Determination of the General Harmonic Force Field of Ketene.

ChemInform ◽  
1987 ◽  
Vol 18 (52) ◽  
Author(s):  
J. L. DUNCAN ◽  
A. M. FERGUSON ◽  
J. HARPER ◽  
K. H. TONGE
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Harmonic Force

Determination of 3 × 3 Harmonic Force Field of Planar X2YZ Molecules

1975 ◽  
Vol 53 (3) ◽  
pp. 437-441 ◽  
Author(s):  
J. C. D. Brand ◽  
Ch. V. S. Ramachandra Rao
Keyword(s):  
Force Field ◽  
Multiple Solutions ◽  
Force Fields ◽  
Harmonic Force ◽  
Planar Molecules

The problem of multiple solutions encountered during the determination of a 3 × 3 General Harmonic Force Field is analyzed. The A1 force fields of the planar molecules COCl2, NO2F, and H2CO, are considered and formaldehyde is treated in some detail as illustration.

Molecular Vibrations of Aluminum Trichloride Monomer with Application of the Keating Bendings

1985 ◽  
Vol 40 (4) ◽  
pp. 373-378 ◽  
Author(s):  
T. Mogstad ◽  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
J. Brunvoll ◽  
G. Díaz Fleming
Keyword(s):  
Force Field ◽  
Recent Work ◽  
Vibrational Spectra ◽  
Molecular Vibrations ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Central Force Field ◽  
Valence Force ◽  
Valence Force Field ◽  
Shrinkage Effect

The vibrational spectra and previous normal coordinate analyses of AICI3 are reviewed. The valence force field (VFF), central force field (CFF) and Keating force field (KFF) are tested. KFF is found to be the best one of these approximations with regard to the agreement with an observed isotopic frequency. A final force field is taken from a very recent work. It confirms that KFF is superior to both CFF and KFF. The data of a Coriolis constant, mean amplitudes of vibration and the Bastiansen-Morino shrinkage effect are calculated and discussed.

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