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Ab Initio Double-ζ (D95) Valence Bond Calculations for the Ground States of S 2 N 2 and S 42+

✍ Scribed by Klapötke, Thomas M.; Li, Jiabo; Harcourt, Richard D.


Book ID
126181016
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
77 KB
Volume
108
Category
Article
ISSN
1089-5639

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Accurate ab initio calculations for the
✍ Stephen R. Langhoff; Charles W. Bauschlicher Jr.; Peter R. Taylor 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 548 KB

Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation ener