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Accurate calculation of self-energy screening diagrams for high Z helium-like atoms

✍ Scribed by V.A. Yerokhin; V.M. Shabaev


Book ID
103787072
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
508 KB
Volume
207
Category
Article
ISSN
0375-9601

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Ab initio MO calculation on the energy b
✍ Jan HruΕ‘Γ‘k; Diethard K. BΓΆhme; Thomas Weiske; Helmut Schwarz πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 331 KB

Ab initio MO calculations are reported for the C,, -symmetric penetration of C6H6 and C6 H6+' by a helium atom. At the highest level of theory (MP2/6-31G"//MP2/3-21G') barriers of 10.7 and 9.4 eV are obtained. The calculated binding energy of a helium atom to benzene is negligible. These computation