Ab initio nonadiabatic coupling elements: The conical intersection between the three lower states of the {H 2O} system

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Abstract

In this numerical treatment efforts were made to reveal the conical intersections (ci) between the two lower, 1 2A′ and 2 2A′ states - to be designated as (1,2) ci - and the (2,3) cis between the two upper, 2 2A′ and 3 2A′ states - of the {H 2O} system. We found that the two lower states are coupled by cis located along the O-H-H and the H-O-H arrangements. No other arrangement was found to form (1,2) cis. As for the (2,3) cis, they are found to be C 2v cis located along the symmetry line that connects the center-of-mass of the two hydrogens and the oxygen.

Original languageEnglish
Pages (from-to)7-14
Number of pages8
JournalChemical Physics Letters
Volume399
Issue number1-3
DOIs
Publication statusPublished - Nov 21 2004

ASJC Scopus subject areas

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

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