The singlet-triplet energy separation in silylene

MCSCF calculations followed by large scale configuration interaction, comparable with the best done for isovalent methylene, give a singlet–triplet splitting in silylene of 21.0±1 kcal/mol. The singlet is the lower energy state. Structural parameters for the as yet unobserved triplet are re =1.48±0....

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Bibliographic Details
Published in:The Journal of chemical physics 1986-11, Vol.85 (9), p.5117-5119
Main Authors: BALASUBRAMANIAN, K, MCLEAN, A. D
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:MCSCF calculations followed by large scale configuration interaction, comparable with the best done for isovalent methylene, give a singlet–triplet splitting in silylene of 21.0±1 kcal/mol. The singlet is the lower energy state. Structural parameters for the as yet unobserved triplet are re =1.48±0.005 Å and θe =118.5±1°.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.451704