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Coordinate ordering in the discrete variable representation

✍ Scribed by James R. Henderson; C. Ruth Le Sueur; Steven G. Pavett; Jonathan Tennyson

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 506 KB
Volume: 74
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(93)90089-u

No coin nor oath required. For personal study only.

✦ Synopsis

The problem of what order to treat the coordinates in the scheme of successive diagonalisations and truncations commonly used in multidimensional discrete variable representation (DVR) calculations is analysed. Test calculations in 4 different coordinate orderings are performed for the vibrational band origins of the HCN and H~molecules. These tests show that calculations which place the coordinate with the densest DVR grid last require considerably less computer time and converge significantly faster than the other options.

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