期刊
CHEMICAL PHYSICS LETTERS
卷 449, 期 4-6, 页码 358-364出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2007.10.098
关键词
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An ab initio full configuration interaction study has been undertaken to obtain the global potential energy surfaces for the ground and the first excited electronic state of the H+ + H-2 system employing Dunning's cc-pVQZ basis set. Using the ab initio approach the corresponding quasi-diabatic potential energy surfaces and coupling potentials have been obtained. A time-independent quantum mechanical study has been also undertaken for both the inelastic and charge transfer processes at the experimental collision energy Ec.m. = 20.0 eV and the preliminary results show better agreement with the experimental data as compared to the earlier available theoretical studies. (C) 2007 Elsevier B.V. All rights reserved.
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