Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate

Authors
Huarte-Larranaga, F Manthe, U
Citation
F. Huarte-larranaga et U. Manthe, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate, J CHEM PHYS, 113(13), 2000, pp. 5115-5118
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
13
Year of publication
2000
Pages
5115 - 5118
Database
ISI
SICI code
0021-9606(20001001)113:13<5115:FDQCOT>2.0.ZU;2-V
Abstract
Accurate full-dimensional quantum mechanical calculations are reported for the CH4+H --> CH3+H-2 reaction employing the Jordan-Gilbert potential energ y surface. Benchmark results for the thermal rate constant and the cumulati ve reaction probability are presented and compared to classical transition state theory as well as reduced dimensionality quantum scattering calculati ons. The importance of quantum effects in this system is highlighted. (C) 2 000 American Institute of Physics. [S0021-9606(00)01737-2].