Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
98 (1993), S. 7191-7203
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The 3D discrete variable representation (DVR) calculations of Henderson and Tennyson [Chem. Phys. Lett. 173, 133 (1990)] are reanalyzed to find the source of the nonvariational behavior highlighted by Carter and Meyer [J. Chem. Phys. 96, 2424 (1992)]. The discrepancy is found to be caused not by the use of incorrect boundary conditions, but by a failure of the quadrature approximation commonly used in DVR calculations. Corrected DVR calculations show variational but slow convergence. Calculations using the same intermediate vectors as the nonvariational calculations and a corrected final Hamiltonian show greatly enhanced convergence. The vibrational band origins computed with this method are converged to within 2 cm−1 up to 35 000 cm−1. A complete list of these is presented and comparisons made with previous predictions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464711
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