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An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

✍ Scribed by Charles W. Bock; Mendel Trachtman; Philip George

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
947 KB
Volume
84
Category
Article
ISSN
0022-2852

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πŸ“œ SIMILAR VOLUMES

An ab initio study of the geometry, harm
An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid
✍ Charles W. Bock; Mendel Trachtman; Philip George πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 774 KB

## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__‐ and __trans__‐thiolformic acid are studied __ab initio__ in the 4‐31G basis set. An extensive comparison is made between changes in diagonal and off‐diagonal quadratic and cubic force

An ab initio quartic force field and the
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✍ Ota BludskyΒ΄; VladimiΒ΄r SΛ‡pirko; Rika Kobayashi; Poul JΓΈrgensen πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 416 KB

The ab initio SCF, MCSCF and MP2 molecular energies, gradients and Hessians have been evaluated at 33 points for the ground electronic state of the o-benzyne molecule. The corresponding potential energy surfaces have been fitted to obtain a quartic force field from which the fundamental frequencies