Role of triplet states in geminal-based perturbation theory

P. Surján, Péter Jeszenszki, A. Szabados

Research output: Contribution to journalArticle

7 Citations (Scopus)

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 four-electron singlets via the Serber coupling is essential to describe processes involving the simultaneous dissociation of two non-isolated single bonds.

Original languageEnglish
JournalMolecular Physics
DOIs
Publication statusAccepted/In press - Jul 1 2015

Fingerprint

Wave functions
atomic energy levels
perturbation theory
wave functions
dissociation
Electrons
curves
electrons
single bond

Keywords

  • geminals
  • multi-reference theory
  • triplet states

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Biophysics
  • Molecular Biology

Cite this

Role of triplet states in geminal-based perturbation theory. / Surján, P.; Jeszenszki, Péter; Szabados, A.

In: Molecular Physics, 01.07.2015.

Research output: Contribution to journalArticle

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