Electronic structures of lanthanide monofluorides in the ground state: Frozen-core dirac-fock-roothaan calculations

International Journal of Quantum Chemistry

Volumn 109, Issue 9, 2009, Pages 1874-1885

  Wasada Tsutsui, Yuko ^a   Watanabe, Yoshihiro ^b   Tatewaki, Hiroshi ^a  

^a NAGOYA CITY UNIVERSITY   (Japan)

^b KYUSHU UNIVERSITY   (Japan)

Author keywords

(4f)n 1 (6s)2, (4f)n 1 (5d) 1 (6s)1, and (4f)n (6s)1 electron configurations; 4f spinor energy; Charge distribution; Four component relativistic Dirac Fock Roothaan wave function; Lanthanide monofluorides

Indexed keywords

(4F)N-1 (6S)2, (4F)N-1 (5D) 1 (6S)1, AND (4F)N (6S)1 ELECTRON CONFIGURATIONS; 4F SPINOR ENERGY; BONDING CHARACTER; COMPLETE ACTIVE SPACE; ELECTRON CONFIGURATION; FOUR-COMPONENT RELATIVISTIC DIRAC-FOCK-ROOTHAAN WAVE FUNCTION; FROZEN-CORE APPROXIMATIONS; GROUND STATE CONFIGURATION; LANTHANIDE; LANTHANIDE MONOFLUORIDES; LANTHANIDES; NONRELATIVISTIC; SINGLE ELECTRON;

ATOMS; CHARGE DISTRIBUTION; ELECTRONIC STRUCTURE; GROUND STATE; RARE EARTH ELEMENTS; SET THEORY; SOUND REPRODUCTION; WAVE FUNCTIONS;

ELECTRONS;

EID: 67649819601     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22005     Document Type: Article

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