QUANTAL STATE-TO-STATE H-ATOM EXCHANGE CROSS-SECTIONS OF LOW-ENERGY IH(UPSILON=0)+BR REACTIONS

Citation
N. Rougeau et C. Kubach, QUANTAL STATE-TO-STATE H-ATOM EXCHANGE CROSS-SECTIONS OF LOW-ENERGY IH(UPSILON=0)+BR REACTIONS, Journal of molecular structure. Theochem, 330, 1995, pp. 57-61
Citations number
12
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
330
Year of publication
1995
Pages
57 - 61
Database
ISI
SICI code
0166-1280(1995)330:<57:QSHECO>2.0.ZU;2-R
Abstract
The dynamics of the IH + Br heavy-light + heavy system is treated usin g the Born-Oppenheimer-type separation between the light and the heavy nuclear motions. The hydrogenic wavefunctions, that describe the H-nu cleus motion for clamped I and Br nuclei, provide the potential energy curves and couplings that govern the I-Br relative motion. The H-atom exchange cross sections in the reactive collision: IH(upsilon = 0;j) + Br --> I + HBr(upsilon',j') are found to strongly depend upon j and to be large only for upsilon' = 1 with j' = 16-20 and for upsilon' = 2 with j' = 8-11. The present results are compared to our previous esti mates, to results of classical trajectory calculations and to availabl e experimental data.