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Kinetics, thermodynamics, and ab initio calculations of HS2O7−(H2SO4)x (x=1–3) cluster ions

✍ Scribed by Stefan Rosén; Karl D. Froyd; Joachim Curtius; Edward R. Lovejoy

Book ID
108146297
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
306 KB
Volume
232
Category
Article
ISSN
1387-3806

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