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Comparison between ab initio and density functional calculations in the reaction O+(4S) + H2(1∑g+) → OH+(3∑−) + H(2S)

✍ Scribed by Federico Moscardó; Angel J. Pérez-Jiménez


Book ID
114142764
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
411 KB
Volume
426
Category
Article
ISSN
0166-1280

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Ab initio Hartree–Fock–Slater calculatio
✍ M. Trsic; W. G. Laidlaw 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 292 KB

## 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 correlate