Determination of vibrational energy levels and transition dipole moments of CO2 molecules by density functional theory

Journal of Molecular Spectroscopy

Volumn 252, Issue 2, 2008, Pages 108-114

  Liang, Zhi ^a   Tsai, Hai Lung ^a  

^a University of Missouri Rolla   (United States)

Author keywords

CO2; DFT; PW basis functions; Transition dipole moment

Indexed keywords

DENSITY FUNCTIONAL THEORY; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

BASIS FUNCTIONS; CO2; CORRELATION POTENTIALS; DFT; DINGER EQUATIONS; DIPOLE MOMENT FUNCTIONS; EFFICIENT METHODS; EIGEN FUNCTIONS; ELECTRICAL DIPOLE MOMENTS; ELECTRONIC GROUND STATES; EXPERIMENTAL DATUMS; FUNCTIONALS; KS EQUATIONS; MOLECULAR POTENTIAL ENERGIES; MOLECULAR POTENTIALS; NUCLEAR CONFIGURATIONS; PLANE WAVES; PW BASIS FUNCTIONS; TRANSITION DIPOLE MOMENT; TRANSITION DIPOLES; VIBRATIONAL ENERGIES; VIBRATIONAL ENERGY LEVELS; VIBRATIONAL WAVE FUNCTIONS;

METHOD OF MOMENTS;

EID: 55949111338     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2008.07.008     Document Type: Article

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