Literature DB >> 18282032

Elastic/inelastic and charge transfer collisions of H++H2 at collision energies of 4.67, 6, 7.3, and 10 eV.

Saieswari Amaran1, Sanjay Kumar.   

Abstract

Quantum mechanical studies of vibrational and rotational state-resolved differential cross sections, integral cross sections, and transition probabilities for both the elastic/inelastic and charge transfer processes have been carried out at collision energies of 4.67, 6, 7.3, and 10 eV using the vibrational close-coupling rotational infinite-order sudden approach. The dynamics has been performed employing our newly obtained quasidiabatic potential energy surfaces which were generated using ab initio procedures and Dunning's correlation-consistent-polarized quadrupole zeta basis set. The present theoretical results for elastic/inelastic processes provide an overall excellent agreement with the available experimental data and they are also found to be almost similar to that obtained in earlier theoretical results using the ground electronic potential energy surface, lending credence to the accuracy and reliability of the quasidiabatic potential energy surfaces. The results for the complementary charge transfer processes are also presented at these energies.

Entities:  

Year:  2008        PMID: 18282032     DOI: 10.1063/1.2831505

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Theoretical study of isotope effects on the stereodynamics of H⁺+HD and its isotopic variant D⁺+HD.

Authors:  Junsheng Chen; Luoqiu Wang
Journal:  J Mol Model       Date:  2011-02-02       Impact factor: 1.810

  1 in total

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