THE F- CROSS-SECTIONS AND RATE CONSTANTS ON AN AB-INITIO POTENTIAL-ENERGY SURFACE(HD REACTION )

Authors
AOIZ FJ BANARES L HERRERO VJ RABANOS VS STARK K TANARRO I WERNER HJ
Citation
Fj. Aoiz et al., THE F- CROSS-SECTIONS AND RATE CONSTANTS ON AN AB-INITIO POTENTIAL-ENERGY SURFACE(HD REACTION ), Chemical physics letters, 262(3-4), 1996, pp. 175-182
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
262
Issue
3-4
Year of publication
1996
Pages
175 - 182
Database
ISI
SICI code
0009-2614(1996)262:3-4<175:TFCARC>2.0.ZU;2-7
Abstract
Reaction cross sections and rate constants for the F+HD reaction have been calculated on the recently released Stark-Werner (SW) ab initio p otential energy surface (PES) using the quasiclassical trajectory (QCT ) method. The results are compared to other theoretical calculations o n different PESs and to experimental isotopic branching ratios. The ge neral agreement is good. Dynamical features related to the asymmetric nature of the HD molecule are also discussed.