Dynamics of (H-,H2) collisions: a time-dependent quantum mechanical investigation on a new ab initio potential energy surface

Panda, Aditya Narayan ; Sathyamurthy, N. (2004) Dynamics of (H-,H2) collisions: a time-dependent quantum mechanical investigation on a new ab initio potential energy surface Journal of Chemical Physics, 121 (19). pp. 9343-9352. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v121/i19/p934...

Related URL: http://dx.doi.org/10.1063/1.1797711

Abstract

A global analytical potential energy surface for the ground state of H3has been constructed by fitting an analytic function to the ab initio potential energy values computed using coupled cluster singles and doubles with perturbative triples [CCSD(T)] method and Dunning's augmented correlation consistent polarized valence triple zeta basis set. Using this potential energy surface, time-dependent quantum mechanical wave packet calculations were carried out to calculate the reaction probabilities (PR) for the exchange reaction H+H2(v,j)→H2+H, for different initial vibrational (v) and rotational (j) states of H2, for total angular momentum equal to zero. With increase in v, the number of oscillations in the PR(E) plot increases and the oscillations become more pronounced. While PR increases with increase in rotational excitation from j=0 to 1, it decreases with further increase in j to 2 over a wide range of energies. In addition, rotational excitation quenches the oscillations in PR(E) plots.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Ion-molecule Reactions; Ion-molecule Collisions; Rotational States; Association; Vibrational States; Excited States; Ground States; Potential Energy Surfaces; ab Initio Calculations; Coupled Cluster Calculations; Perturbation Theory; Hydrogen
ID Code:43911
Deposited On:17 Jun 2011 12:53
Last Modified:20 Jun 2011 07:27

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