Bound and quasibound states of He2H+ and He2D+

Panda, Aditya Narayan ; Sathyamurthy, N. (2003) Bound and quasibound states of He2H+ and He2D+ Journal of Physical Chemistry A, 107 (37). pp. 7125-7131. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0301296

Related URL: http://dx.doi.org/10.1021/jp0301296

Abstract

Bound and quasibound states of He2H+ and He2D+ in three dimensions have been computed by use of a time-dependent quantum-mechanical wave packet approach for total angular momentum J=0. Seven bound states were found for He2H+ and 14 for He2D+, as compared to five for both systems by Lee and Secrest (J. Chem. Phys. 1986, 85, 6565). The potential energy surface needed for the dynamical calculation has been computed by carrying out an ab initio calculation with coupled cluster single and double excitations with perturbative triple excitations [CCSD(T)] employing d-aug-cc-PVTZ basis set. A many-body expansion function proposed by Aguado et al. (Comput. Phys. Commun. 1998, 108, 259) was fitted to the ab initio potential energy values and the resulting fit has a root-mean-square deviation of 10.8 meV (0.25 kcal/mol).

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:43878
Deposited On:17 Jun 2011 06:29
Last Modified:17 Jun 2011 06:29

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