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Relativistic effective potential Cl calculations including spin—orbit coupling for the ground state of Bi2

✍ Scribed by P.A. Christiansen

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 427 KB
Volume: 109
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85579-7

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✦ Synopsis

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 25%) which results in a lower bond order, a sliighrly higher vibrational frequency and a slightly shorter bond length than one would get from separate ' X: or 3~g calculations.

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