Hermits correction method in hyperspherical coordinates: Application to chemical reactions

Citation
S. Adhikari et Gd. Billing, Hermits correction method in hyperspherical coordinates: Application to chemical reactions, CHEM P LETT, 305(1-2), 1999, pp. 109-116
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
305
Issue
1-2
Year of publication
1999
Pages
109 - 116
Database
ISI
SICI code
0009-2614(19990514)305:1-2<109:HCMIHC>2.0.ZU;2-O
Abstract
The rotational product state distribution for the D + H-2(v = 1, j = 1) --> HD(v' = 1, j') + H reaction, has been calculated using the Hermite correct ion method in hyperspherical coordinates. We have also considered the geome tric phase effect in our calculations either by introducing a vector potent ial in the system Hamiltonian or by multiplying the wavefunction by a phase factor. In the present application, we have investigated the performance o f the simplest approach where only one time-dependent Gauss-Hermite basis f unction in the hyperradius is included. (C) 1999 Elsevier Science B.V. All rights reserved.