Ab initio potential energy surfaces for the study of rotationally inelastic CH(X2Π)+H(2S) collisions

被引：8

作者：

Ben Abdallah, D. ^{[1
]}

Najar, F. ^{[1
]}

Jaidane, N. ^{[1
]}

Ben Lakhdar, Z. ^{[1
]}

Honvault, P. ^{[2
]}

机构：

[1] Univ Tunis El Manor, Fac Sci, Dept Phys, Lab Phys Atom & Mol & Applicat, Tunis 1060, Tunisia

[2] Univ Franche Comte, Inst UTINAM, UMR CNRS 6213, F-25030 Besancon, France

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 456卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.03.005

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：

The four potential energy surfaces (PESs) associated, respectively to (1)A', (3)A', (1)A '' and (3)A '' states correlating to the interacting CH(X2 Pi) + Hd(S-2) system, were determined using the aug-cc-pVQZ basis set, and multireference internally contracted configuration-interaction (MRCI) calculation method including the Davidson correction. The CH bond length was fixed at the equilibrium value of the X-2 Pi ground state. The PES of the A' state considerably differs from that of the A '' state. The ab initio calculated interaction energies of the A' and A '' PESs for each spin multiplicity were fitted analytically on the basis of Legendre polynomials. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：7 / 12

页数：6

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