Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

Journal of Computational Chemistry

Volumn 27, Issue 2, 2006, Pages 163-173

  Falzon, Chantal T ^a   Chong, Delano P ^a,b   Wang, Feng ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

Density Function Theroy; Diatomic molecules; Excited states; Ground state; Spectroscopic constants

Indexed keywords

DATABASE SYSTEMS; ELECTRON SPECTROSCOPY; ELECTRONIC STRUCTURE; HARMONIC ANALYSIS; PROBABILITY DENSITY FUNCTION;

DIATOMIC MOLECULES; EXCITED STATES; SPECTROSCOPIC CONSTANTS;

MOLECULAR STRUCTURE;

EID: 33644610226     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20330     Document Type: Article

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