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Ab initio study of the SiH5 species

✍ Scribed by Jerzy Moc; Jerzy M. Rudziński; Henryk Ratajczak

Book ID
113257464
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
510 KB
Volume
228
Category
Article
ISSN
0166-1280

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Ab initio calculations have been performed at various levels on the SiHS hypervalent radical in Ds, and C& symmetry. Optimization at UHF and UMP2 are presented for these structures and show that both of them are neither stable nor metastable species. The calculation of a potential energy surface at

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Ab initio configuration interaction calculations have been carried out for Sill + using a large Gaussian basis set. Calculated spectroscopic constants of the X a X ÷ and A llI states as well as the excitation energy and the f0o value of the A III ~ X 1X ÷ transition and the lifetime z o of the A1H s