✦ LIBER ✦

Molecular structure, vibrational frequencies and ionization potential of tin dihalides: An ab initio SCF and CI study

✍ Scribed by J.M. Ricart; J. Rubio; F. Illas

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 408 KB
Volume: 123
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80056-2

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✦ Synopsis

The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values, the difference being of only 2%. Vibrational frequencies and ionization potentials are also in agreement wth experiment.

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