Ab Initio Molecular Dynamics Investigation of the Formyl Cation in the Superacid SbF 5 /HF
โ Scribed by Raugei, Simone; Klein, Michael L.
- Book ID
- 127048758
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 174 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Thermal motion of CH is investigated by performing an __ab initio__ molecular dynamics method with the secondโorder MรธllerโPlesset (MP2)/6โ311G\*\* force field. In the trajectories obtained at 400 K, we have observed rapid interconversion behavior of the geometrical parameters of CH wit
Linear lahn-Teller coupling parameten for the %! \*El, state of C& and C6D: have been determined using beyond-Hartree-Fock ab initio methods. The vibmnic structure of the first band of the photoelectron spectrum of benzene has been computed including up to three nonseparable Jahn-Teller-active modes