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Effective core potential ab initio calculations on main group heptoxides and large silicate systems

✍ Scribed by P.J.A Ribeiro-Claro; A.M Amado


Book ID
114143940
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
201 KB
Volume
528
Category
Article
ISSN
0166-1280

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Use of effective core potentials for ab
✍ Clarke W. Earley πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 996 KB

A series of ab initio electronic structure calculations have been performed on the (H3Si)20 molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polariza