Revisiting the potential energy surface for the He + H2+ → HeH+ + H reaction at the full configuration interaction level

被引：44
|
作者：
Ramachandran, C. N. [1 ]
De Fazio, D. [2 ]
Cavalli, S. [1 ]
Tarantelli, F. [1 ]
Aquilanti, V. [1 ]
机构：
[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy
[2] CNR, Ist Metodol Inorgan & Plasmi, I-00016 Monterotondo, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期
关键词：
SCATTERING CALCULATIONS; WAVE-PACKET; DYNAMICS; ROTATION; STATES;
D O I：
10.1016/j.cplett.2008.12.035
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new potential energy surface is proposed for the title reaction. Calculations have been carried out using the full configuration interaction method and an extended basis set. The selection of geometries is based on an earlier paper [P. Palmieri et al., Mol. Phys. 98 (2000) 1835], where calculations had been made at MRCI level including all single and double excitations from the CASSCF space. Care was taken in blending the long-range two-body interactions with the short-range three-body contributions, specifically described in a hyperspherical reference frame. A many-body expansion fit is presented, with root-mean-square deviation 6 meV, adequate for further investigations of the dynamics. (C) 2008 Elsevier B. V. All rights reserved.
引用
收藏
页码：26 / 30
页数：5
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