Absorption, resonance, and near-resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods

International Journal of Quantum Chemistry

Volumn 106, Issue 8, 2006, Pages 1736-1748

  Makowski, Marcin ^a   Pawlikowski, Marek T ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

CASSCF; DFT; Franck Condon effect; Raman effect; TCNQ

Indexed keywords

ABSORPTION; CHARGED PARTICLES; DESIGN FOR TESTABILITY; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RESONANCE;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF); FRANCK-CONDON EFFECT; MONOANION; TETRACYANOQUINODIMETHANE (TCNQ) NEUTRAL;

ELECTRONIC STRUCTURE;

EID: 33646346358     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20941     Document Type: Article

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