Calculation of infrared absorption spectra using Gaussian variational wave packets

Journal of Chemical Physics

Volumn 121, Issue 14, 2004, Pages 6961-6966

  Buch, Victoria ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL METHODS; ELECTRON TRANSITIONS; ELECTRON TUNNELING; EXCITONS; HAMILTONIANS; INFRARED RADIATION; MATHEMATICAL MODELS; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; VECTORS;

CLASSICAL TRAJECTORIES (CT); GAUSSIAN WAVE PACKETS (GWP); INSTANTANEOUS NORMAL MODES (INM); MATRIX ELEMENTS;

MOLECULAR DYNAMICS;

EID: 7544227803     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1791152     Document Type: Article

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73. BT)-1]}, with a random sign. That is, the center kinetic energy contribution from this direction was such, that the total energy of the normal mode matched the harmonic thermal average. We do not attempt at this stage to represent accurately the temperature effect on ice spectra.
74. 60 In this calculation, the potential coupling Eq. (24) between the fundamentals was neglected, following the results of model II.