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Spectroscopic properties and potential energy curves of thirty-six electronic states of ZrH

โœ Scribed by K. Balasubramanian; J.Z. Wang

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
403 KB
Volume
154
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) calculations are carried out on thirty-six electronic states of ZrH. The spectroscopic properties of these states are calculated which lie below 14000 cm-I. The ground State is found to be a 2A3,z state with low-lying zAs,2, *KI,,2.3,2 and +b 1,2.5,L,7,2,q,z states. The dissociation cncrgy of ZrH is calculated to be 2.64 cV. The Zr-H bonding exhibits considerable ionic character and 4d5s5p hybridization in all the electronic states

๐Ÿ“œ SIMILAR VOLUMES

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