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Journal of Chemical Physics

Volumn 130, Issue 16, 2009, Pages

Excited states of Nb3N2 and Nb3C 2: Density functional theory, CASSCF, and MRCI studies

(2) Addicoat, Matthew A a Metha, Gregory F a

a UNIVERSITY OF ADELAIDE (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CAS-SCF; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COMPUTATIONAL RESULTS; DENSITY-FUNCTIONAL THEORIES; DFT METHODS; ELECTRONIC TRANSITIONS; ENERGY ISOMERS; LOWEST-ENERGY ISOMERS; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTIREFERENCE METHODS; TRANSITION ENERGIES;

FREE RADICALS; GROUND STATE; ISOMERS; NIOBIUM; PROBABILITY DENSITY FUNCTION; SODIUM COMPOUNDS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 65149099972 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3122542 Document Type: Article

Times cited : (4)

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