THEORETICAL CHARGE-TRANSFER CROSS-SECTIONS FOR H-]H(S-2(G))+HCL+(A (2)SIGMA(+)) FROM A DIATOMICS-IN-MOLECULES EFFECTIVE HAMILTONIAN(+HCL(X (1)SIGMA(+)))
Pj. Kuntz et al., THEORETICAL CHARGE-TRANSFER CROSS-SECTIONS FOR H-]H(S-2(G))+HCL+(A (2)SIGMA(+)) FROM A DIATOMICS-IN-MOLECULES EFFECTIVE HAMILTONIAN(+HCL(X (1)SIGMA(+))), Chemical physics, 199(1), 1995, pp. 53-63
A projection matrix technique is used to construct a two-state effecti
ve Hamiltonian matrix from a diatomics-in-molecules model (10 x 10 mat
rix) for the H2Cl+ molecule. This is applied to the computation of the
dependence on collision energy of the cross-section for the charge-tr
ansfer process H+ + HCl(X (1) Sigma(+)) --> H(S-2(g)) + HCl+(A (2) Sig
ma(+)). The reaction probabilities are estimated by the Landau-Zener a
pproximation within the context of simple straight-line trajectories.
The results, which in general overestimate the experimentally measured
cross-sections, are discussed in terms of the properties at the cross
ing of the diabatic states and are compared with earlier calculations.