An ab initio study of the mechanical and electrical anharmonicities in the vibrational spectrum: CO and HCl
โ Scribed by Wagner B. De Almeida
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 425 KB
- Volume
- 48
- Category
- Article
- ISSN
- 1386-1425
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๐ SIMILAR VOLUMES
The potential energy surface of SiH3Br was calculated up to quartic terms by ab initio quantum chemistry. To obtain the harmonic force field we performed a MP2 calculation with a large (TZ2P) basis set, while the cubic and quartic components have been evaluated both at SCF and MP2 levels. Second-ord
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are
## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__โ and __trans__โthiolformic acid are studied __ab initio__ in the 4โ31G basis set. An extensive comparison is made between changes in diagonal and offโdiagonal quadratic and cubic force