Ab initio study of the ground and lower-lying excited electronic states of NiX2 and FeX2 (X=F, Cl, Br, I) molecules

Journal of Molecular Structure

Volumn 780-781, Issue SPEC. ISS., 2006, Pages 247-259

  Sliznev, Valeriy V ^a,b   Vogt, Natalja ^a   Vogt, Jürgen ^a  

^a UNIVERSITY OF ULM   (Germany)

^b IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; HARMONIC ANALYSIS; IRON; MOLECULAR VIBRATIONS; NICKEL; PERTURBATION TECHNIQUES;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF); ELECTRON CORRELATION; MULTICONFIGURATIONAL QUASI-DEGENERATE SECOND-ORDER PERTURBATION (MCQDPT2); SPIN-ORBIT COUPLING (SOC);

MOLECULAR STRUCTURE;

EID: 29544447104     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2005.08.014     Document Type: Article

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