A high-precision Ab initio determination of the equilibrium geometry and force field of HOC+
β Scribed by D.J. DeFrees; P.R. Bunker; J.S. Binkley; A.D. McLean
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 728 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r,(CH) = 1. 1.1961 A and R\*,(CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each
The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the
## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__β and __trans__βthiolformic acid are studied __ab initio__ in the 4β31G basis set. An extensive comparison is made between changes in diagonal and offβdiagonal quadratic and cubic force