Effect of basic set quality and electron correlation on the scale factors of a harmonic force field
✍ Scribed by C. W. Bock; Y. N. Panchenko; V. I. Pupyshev
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 462 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The completely optimized structure and harmonic force field of s-trans-buta-l,3-diene are reported at the MP2/6-31G and MP2/6-31G* levels of computation. Sets of empirical scale factors for the calculated force fields are derived and compared with the corresponding values computed at the RHF/4-31G and RHF/6-31G levels. Changes in the scale factors for this series of force fields are discussed. The vibrational frequencies are also reported for thirteen isotopomers of s-trans-buta-l,3-diene using the MP21 6-31G* force field. Some characteristics of the gauche and cis forms of buta-l,&diene are also given.