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The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

✍ Scribed by van Lenthe, E.; Snijders, J. G.; Baerends, E. J.


Book ID
118039640
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
403 KB
Volume
105
Category
Article
ISSN
0021-9606

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Relativistic effective potential Cl calc
✍ P.A. Christiansen 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 427 KB

The dissociation curve and spectroscopic properties for the 0: gound state of Biz have been computed from configuration interaction calculations including relativistic effects. The Dzand we values are in good areement with experiment. The spin-orbit coupling mixes in subsianrial 3~g character (about