TIME-DEPENDENT REACTIVE H-H-2 SCATTERING IN THE INTERACTION PICTURE

Citation
Aa. Sousa et al., TIME-DEPENDENT REACTIVE H-H-2 SCATTERING IN THE INTERACTION PICTURE, Journal of molecular structure. Theochem, 335, 1995, pp. 25-30
Citations number
14
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
335
Year of publication
1995
Pages
25 - 30
Database
ISI
SICI code
0166-1280(1995)335:<25:TRHSIT>2.0.ZU;2-7
Abstract
We solve the time-dependent Schrodinger equation using the split-opera tor scheme in both the interaction and the Schrodinger pictures for th e collinear reactive H-H-2 scattering. We compare the reaction probabi lities computed in both cases and have found that they agree within th e error involved in the numerical implementation of the change of pict ure. The final wavefunctions computed in both cases when expressed in the same picture also agree within the same numerical error. This indi cates that for the time-propagation of the wavefunction using the spli t-operator approach the choice of picture is irrelevant. Conversely, i t is important for the computation of physical quantities, such as vib rational transition probabilities.