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Ab initio Hartree–Fock–Slater calculations of polysulfanes H2Sn (n = 1–4) and the ions HS and S

✍ Scribed by M. Trsic; W. G. Laidlaw

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
292 KB
Volume
17
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An ab initio Hartree–Fock–Slater procedure was applied to the calculation of the electronic structure of polysulfanes, H~2~S~n~ (n = 1–4) and the ions HS and S. Charge densities, overlap populations, and deprotonation energies are calculated; the latter appear well correlated with the first and second acidity constants.

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