Pair annihilation of conical intersections and a study to infer the phenomenon

T. Vértesi, E. Bene

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The fact known from ab initio calculations, that in molecular systems with real Hamiltonian, surrounding a two-state conical intersection (ci) with a small circle in the configuration space of nuclear coordinates the angle of the adiabatic-to-diabatic transformation (ADT) matrix forms a phase of ±π, is rigorously proved for the most general case and a condition is given to decide whether +π or -π values should be assigned to the particular seam of ci. We show how can be explained on a straightforward way the disappearance i.e. the 'pair annihilation' of conical intersections with the aid of ±sign attached to the ci.

Original languageEnglish
Pages (from-to)17-22
Number of pages6
JournalChemical Physics Letters
Volume392
Issue number1-3
DOIs
Publication statusPublished - Jul 1 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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