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Twelve electronic states and potential energy surface of Zr3

โœ Scribed by Dingguo Dai; K. Balasubramanian

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
606 KB
Volume
231
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

We compute the properties of twelve electronic states (of singlet, triplet and quintet spin multiplicities) of Zr3 using the complete active space multiconfiguration self-consistent field (CA!+MCSCF) method followed by multireference sin-gles+doubles configuration interaction (MRSDCI) calculations. We find two nearly degenerate states ('A,, 3B, ) as candidates for the ground state of Zr, at the MRSDCI level. The 'A, state exhibits a double minimum due to an avoided crossing.

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