QUANTUM-MECHANICAL RATE COEFFICIENTS FOR THE CL-2 REACTION(H)

Authors
MIELKE SL ALLISON TC TRUHLAR DG SCHWENKE DW
Citation
Sl. Mielke et al., QUANTUM-MECHANICAL RATE COEFFICIENTS FOR THE CL-2 REACTION(H), Journal of physical chemistry, 100(32), 1996, pp. 13588-13593
Citations number
56
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
100
Issue
32
Year of publication
1996
Pages
13588 - 13593
Database
ISI
SICI code
0022-3654(1996)100:32<13588:QRCFTC>2.0.ZU;2-9
Abstract
We present quantal reaction rate coefficients obtained from well-conve rged cumulative reaction probabilities calculated by an algebraic vari ational method for total angular momentum J in the range 0-6 and obtai ned from the separable-rotation approximation for J not equal 6. These results are used to test variational transition state theory calculat ions with optimized multidimensional tunneling contributions and are c ompared to experiment.