Multi-reference configuration interaction calculations on the systems Xe2+and Xe3+
✍ Scribed by M. Daskalopoulou; H. -U. Böhmer; S. D. Peyerimhoff
- Publisher
- Springer
- Year
- 1990
- Tongue
- English
- Weight
- 823 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1434-6060
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📜 SIMILAR VOLUMES
Counterpoise-corrected supermolecular calculations on the title Ž . molecules at MP2, CCSD, and CCSD T levels are used to extract a van der Waals radius of 224 pm for Rn, 6 pm more than for Xe. The spin᎐orbit effects are found to significantly stabilize Rn and RnXe. Van der Waals C and C coefficient
Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.