Numerically generated DVR and generator coordinate approximation for calculating rotational energies of H-3(+) and H2O

摘要

The numerically generated Discrete Variable Representation (DVR), a recently formulated special type of DVR, is tested for its accuracy and efficiency by applying it to calculate the rotational energies of the triatomic system H-3(+) for the higher 3 excited states of L = 2, even parity, and L = 3, even parity, where L is the angular momentum of the molecule, and of the triatomic system H2O for the first excited state L = 1, even parity. The description of the rotation of the molecule is done using the generator coordinate approximation (GCA). Comparison of the results with other results show the accuracy and efficiency of the numerically generated DVR. (C) 2003 Wiley Periodicals, Inc. [References: 26]