Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
82 (1985), S. 1050-1051
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
New ab initio configuration interaction (CI) calculations have been performed to investigate the accuracy of the best analytical H3 potential surface, the so-called LSTH surface, for the description of the H+H2 (v=1) reaction. The suty is motivated by the discrepancies between experimental and theoretical total rate constants for the H+H2 (v=1) and D+H2 (v=1) reactions and also between the experimental and theoretical rotational distributions in the HD (v=1,2) product of the D+H2 (v=1) reaction. The errors in the LSTH surface are found to be too small rate constants that are obtained in most of the theoretical calculations. Also for the high lying linear parts of the potential surface the errors are very small, but it is harder to asses the effects of these small errors on the rotational distributions of the product HD (v=1,2). (AIP)
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.448527
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