Surján, Péter R. and Jeszenszki, Péter and Szabados, Ágnes (2015) Role of triplet states in geminal-based perturbation theory. Molecular Physics, 113 (19-20). pp. 2960-2963. ISSN 0026-8976, ESSN: 1362-3028
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Official URL: http://dx.doi.org/10.1080/00268976.2015.1060366
Abstract
We show that to obtain accurate potential curves by perturbing geminal-type wave functions it is insufficient to restrict the geminals to their singlet-coupled states. Including triplet excited geminals to form 4-electron singlets via Serber coupling is essential to describe processes involving simultaneous dissociation of two non-isolated single bonds.
| Item Type: | Article |
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| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | dr. Ágnes Szabados |
| Date Deposited: | 05 Oct 2016 05:29 |
| Last Modified: | 04 Apr 2023 11:47 |
| URI: | http://real.mtak.hu/id/eprint/41336 |
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