Paul, Amit Kumar ; Ray, Somrita ; Mukhopadhyay, Debasis ; Adhikari, Satrajit (2011) Conical intersections in 22E' states of Na3 cluster Chemical Physics Letters, 508 (4-6). pp. 300-305. ISSN 0009-2614
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Official URL: http://doi.org/10.1016/j.cplett.2011.03.087
Related URL: http://dx.doi.org/10.1016/j.cplett.2011.03.087
Abstract
We perform ab initio calculation using MOLPRO on the 22E′ and 12A'1 states of Na3 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 22E′ states indicates the presence of singularity at four points in the CS. While performing Adiabatic-to-Diabatic Transformation (ADT) 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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 136260 |
| Deposited On: | 20 May 2025 07:05 |
| Last Modified: | 20 May 2025 07:05 |
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