A restricted dimensionality quasiclassical trajectory study of H-2(v,0)+H-2(v ',0)

Citation
Me. Mandy et al., A restricted dimensionality quasiclassical trajectory study of H-2(v,0)+H-2(v ',0), J CHEM PHYS, 114(24), 2001, pp. 10780-10790
Citations number
11
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
0021-9606 → ACNP
Volume
114
Issue
24
Year of publication
2001
Pages
10780 - 10790
Database
ISI
SICI code
0021-9606(20010622)114:24<10780:ARDQTS>2.0.ZU;2-5
Abstract
Quasiclassical trajectory calculations for H-2(v,0) + H-2(v',0) have been c arried out for collisional energies up to 350 mE(h) in selected geometries to elucidate the dynamical effects of various features in the potential-ene rgy surface. The chemically accurate potential fitted by Keogh (Ph.D. Thesi s, Toronto, 1992) to the ab initio points of Boothroyd [J. Chem. Phys. 95, 4331 1991] was used. Geometries considered include isosceles trapezoidal, i sosceles tetrahedral, and "T" conformations. For each geometry, representat ive trajectories are considered and the energy range is sufficient to deter mine and characterize the probabilities of elastic, inelastic, singly disso ciative, and doubly dissociative outcomes. Also determined are the probabil ity of exchange for the isosceles trapezoidal geometry and the probability of three body outcomes for the "T" geometry. The results are discussed in t erms of the interaction potential. (C) 2001 American Institute of Physics.