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Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be2†

✍ Scribed by Schmidt, Michael W.; Ivanic, Joseph; Ruedenberg, Klaus

Book ID
111653361
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
310 KB
Volume
114
Category
Article
ISSN
1089-5639

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On the binding energy of the ground stat
On the binding energy of the ground state of Be2
✍ I. Röeggen; K. Morokumi; K. Yamashita 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 525 KB

The binding energy of the beryllium dimer in the ground state is calculated by an extended geminal model. Compared with a full CI calculation for the valence electrons, adding core-valence intersystem correlation terms yields an increase in the binding energy of approximately 0.28 kcahmole, while co