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The relativistic four-component coupled cluster method for molecules: spectroscopic constants of SnH4

✍ Scribed by Ephraim Eliav; Uzi Kaldor

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 279 KB
Volume: 248
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01322-9

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✦ Synopsis

The relativistic coupled cluster method is applied to SnH4. Starting from Dirac-Fock four-component spinors, correlation is incorporated at the second-order perturbation theory and coupled cluster singles and doubles levels. Eighteen electrons are correlated to include any core polarization effects. Both correlation and relativity shorten the bond length of the molecule. The two effects are of comparable magnitude. The correlated relativistic results are in good agreement with experiment: Re is 1.702/~ (experimental 1.