Ab initio molecular orbital study of ground and low-lying electronic states of NiCN

Chemical Physics

Volumn 346, Issue 1-3, 2008, Pages 13-22

  Hirano, Tsuneo ^a   Okuda, Rei ^b   Nagashima, Umpei ^b   Tanaka, Kiyoshi ^c   Jensen, Per ^d  

^a OCHANOMIZU UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c HOKKAIDO UNIVERSITY   (Japan)

^d UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

Ab initio molecular orbital study; Electronic structure; Ground and low lying excited states; Low spin high spin issue; MR AQCC; MR SDCI; NiCN; Properties; Relativistic correction; Spin orbit coupling scheme

Indexed keywords

EID: 42649142916     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.01.022     Document Type: Article

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