Potential energy surfaces for BeH2and BH2
β Scribed by Vladimir I. Osherov; Leonid V. Polujanov
- Publisher
- Springer
- Year
- 1978
- Tongue
- English
- Weight
- 358 KB
- Volume
- 49
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.
Potential energy surfaces for HgHz have been calculated using a nonempirical relativistic effective core potential incorporating configuration interaction by means of the CIPSI algorithm. Core valence polarization and correlation energy are included via a perturbative treatment. Spin-orbit coupling