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Role of triplet states in geminal-based perturbation theory

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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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
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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