Abstract
Time dependent wave packet calculations have been performed for the H-+ H2nonreactive scattering, summed of elastic and inelastic probabilities, on the recent reported potential energy surface of the systems. The total probabilities for total angular momentum J up to 35 have been calculated to get the converged integral cross sections over collision energy range of 0.20 - 1.42 eV. Integral cross-sections and rate constants have been calculated from the wave packet transition probabilities for the initial states (υ = 0, j = 0) by means of J-shifting method and uniform J-shifting method for J > 0.
Highlights
The quantum wave packet method is especially useful and transparent for studying the dynamics of elementary chemical processes, because it allows the direct calculation of the observables and shows the possible elementary mechanisms
The potential energy surface of Ref. [21] has been used in this paper. It has in the following features: 1) Barrier height (0.47 eV) of proposed potential energy surface found to be a minimum for the collinear geometry, with the saddle point located at 1.999a0
2) A van der Waals minimum was found for the collinear geometry at r = 1.419a0 and R = 5.915a0 (a0 is Bohr radius) with a well of depth 0.0475 eV. 3) This potential has been constructed by fitting an analytical function to the ab initio potential energy values computed using coupled cluster singles and doubles
Summary
The quantum wave packet method is especially useful and transparent for studying the dynamics of elementary chemical processes, because it allows the direct calculation of the observables and shows the possible elementary mechanisms. Panda and Sathyamurthy [21] used the time dependent quantum mechanics method within the centrifugal sudden approximation for computing the integral reaction cross section values for H− + H2 reaction (υ = 0, j = 0) and its isotopic variants. Their results were found to be in good agreement with the experimental results of Muller et al [17] but larger than those of Haufler et al [18].
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