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A comparative ab initio study of the geometry and force field of thionformic acid with formic and thiolformic acids

✍ Scribed by Philip George; Charles W. Bock; Ann Schmiedekamp


Book ID
119115615
Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
767 KB
Volume
76
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Ab initio calculation of distortion and
✍ Philip George; Charles W. Bock; Ann Schmiedekamp πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 352 KB

The energy change in the formation of the intramoIecular hydrogen-bonded ring conformers of formic, thiolformic and thionformic acids from the chain conformers has been divided up into distortion and bonding energy componen?s, following the treatment of Smit, Derissen, and van Duhneveldt for the for

An ab initio study of the geometry, harm
✍ 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