Dissociation of vibronic states of C-1A′ DCN: Quantum treatment

David T. Chuljian, Judith Ozment, Jack Simons

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The rates of dissociation of several vibrational states of nπ* excited (C-1A′) DCN have been determined via quantum dynamical means in which only the CD stretching and DCN bending motions are treated. The ab initio configuration interaction potential energy surface used in our earlier classical trajectory study of these same dissociation rates was employed in the present study. The results of this quantal study tend to support our earlier prediction that υ2←υ1 (bending-to- stretching) energy transfer plays an important role in determining the dissociation rates of these vibronic states. Surprisingly, the absolute rates obtained via the quantum method are in quite close agreement with a certain component of the classically determined rates.

Original languageEnglish (US)
Pages (from-to)176-185
Number of pages10
JournalThe Journal of Chemical Physics
Volume80
Issue number1
DOIs
StatePublished - Jan 1 1984

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dissociation
Stretching
Potential energy surfaces
Energy transfer
Trajectories
vibrational states
configuration interaction
potential energy
energy transfer
trajectories
predictions

All Science Journal Classification (ASJC) codes

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

Cite this

Chuljian, David T. ; Ozment, Judith ; Simons, Jack. / Dissociation of vibronic states of C-1A′ DCN : Quantum treatment. In: The Journal of Chemical Physics. 1984 ; Vol. 80, No. 1. pp. 176-185.
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Dissociation of vibronic states of C-1A′ DCN : Quantum treatment. / Chuljian, David T.; Ozment, Judith; Simons, Jack.

In: The Journal of Chemical Physics, Vol. 80, No. 1, 01.01.1984, p. 176-185.

Research output: Contribution to journalArticle

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