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Optimization of molecular orbitals in calculations of excited states by CI and MC SCF methods

โœ Scribed by A. V. Nemukhin; N. F. Stepanov


Book ID
112378320
Publisher
Springer
Year
1984
Tongue
English
Weight
511 KB
Volume
20
Category
Article
ISSN
0040-5760

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The structure of BO2 in its ground and l
โœ Pรกl Csรกszรกr; Walter Kosmus; Yurii N. Panchenko ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 446 KB

Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi