Elsevier

Chemical Physics

Volume 96, Issue 2, 15 June 1985, Pages 217-225
Chemical Physics

MRD CI calculations on the asymmetric stretch potentials of H2O in the ground and the first seven singlet excited states

https://doi.org/10.1016/0301-0104(85)85086-2Get rights and content

Abstract

Cross sections of the potential energy surfaces of the H2O molecules in the first eight singlet states have been generated for the elongation of one of the OH bonds, Keeping the other fixed and for different values of the HOH bond angle. Only the first 1A″ (Ā1B1) and the first excited 1A′ (B̄1A1) states are found to be dissociative along such cross sections. Several previously unreported conical intersections are noted, one between the 31A′ and 41A′ states and another between the 21A″ and 31A″ species. The OH + H(2S) disociation limits for the lowest eight water singlet states are identified, the highest three of which correspond to OH π → 3s and 3p Rydberg excitations.

References (20)

  • S. Tsurubuchi

    Chem. Phys.

    (1975)
  • M.N.R. Ashfold et al.

    Chem. Phys.

    (1984)
  • A. Hodgson et al.

    Chem. Phys. Letters

    (1984)
  • G. Theodorakopoulos et al.

    Chem. Phys. Letters

    (1984)
  • C. Fotakis

    Opt. Eng.

    (1983)
  • R.J. Donovan et al.

    Can. J. Chem.

    (1983)
  • G. Theodorakopoulus et al.

    Chem. Phys. Letters

    (1982)
  • R.A. Gaugi et al.

    J. Chem. Phys.

    (1971)
  • R.E. Howard et al.

    J. Chem. Phys.

    (1979)
  • F. Flouquet et al.

    J. Chem. Phys.

    (1974)
There are more references available in the full text version of this article.

Cited by (0)

View full text