期刊
CHEMICAL PHYSICS LETTERS
卷 508, 期 4-6, 页码 300-305出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.03.087
关键词
-
资金
- CSIR, INDIA
- BRNS, INDIA [2009/37/42/BRNS/2265]
- DST, INDIA [SR/S1/PC-13/2008]
We perform ab initio calculation using MOLPRO on the 2(2)E' and 1(2)A'(1) states of Na-3 cluster and explore for locating the point of conical intersections (CIs) in the configuration space (CS). The functional form of Non-Adiabatic Coupling Term (NACT) between the 2(2)E' states indicates the presence of singularity at four points in the CS. While performing Adiabatic-to-Diabatic Transformation (ADT) [Chem. Phys. Lett. 35 (1975) 112] by employing three state NACTs, two diagonal elements of ADT matrix display four sign changes as a signature of four CIs. Moreover, the locations of those CIs are confirmed by Longuet-Higgins' theorem. (C) 2011 Elsevier B. V. All rights reserved.
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