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Potential energy surfaces for BeH2and BH2

✍ Scribed by Vladimir I. Osherov; Leonid V. Polujanov


Publisher
Springer
Year
1978
Tongue
English
Weight
358 KB
Volume
49
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Ab initio potential energy surfaces for
✍ John A. Harrison; Robert G.A.R. Maclagan πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 310 KB

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 OsH2
✍ Dingguo Dai; K. Balasubramanian πŸ“‚ Article πŸ“… 1992 πŸ› Springer 🌐 English βš– 703 KB
Potential energy surfaces of HgH2
✍ Anne Bernier; Philippe MilliΓ© πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 476 KB

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