Comparative semiempirical and ab initio study of the harmonic vibrational frequencies of aniline—I. The ground state
✍ Scribed by M. Castellá-Ventura; E. Kassab
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 1019 KB
- Volume
- 50
- Category
- Article
- ISSN
- 1386-1425
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## 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
Using mainly CASSCF/cc-pVTZ ab initio methods we have computed the ground X 33(-and several excited states of the NLi species. In particular, we calculated full potential energy curves of the X 3`y-, 5~ (dissociative), A3I], a IA, b ~E +, B 3E , c n H, C 3H and d 1H states. For six of these states t