Semiclassical vibrational wave functions for electronically excited DCN: A highly quantum mechanical system

Judith Ozment, David T. Chuljian, Jack Simons

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A semiclassical spectral quantization (SQ) technique quite similar to that developed by De Leon and Heller is applied to a rigorous test case-the highly quantum mechanical vibrational motion of DCN on the excited C 1A′ potential energy surface. By using essentially arbitrary classical trajectories, SQ energies and wave functions are obtained for the 12 bound vibrational states of this system. These results turn out to be in remarkably good agreement with those also obtained in this lab from a totally quantal treatment of the same 12 vibrational states. Observations are made concerning the limitations of the SQ method and its performance when state degeneracies are present.

Original languageEnglish (US)
Pages (from-to)4199-4220
Number of pages22
JournalThe Journal of Chemical Physics
Volume82
Issue number9
DOIs
StatePublished - Jan 1 1985

Fingerprint

Potential energy surfaces
Wave functions
Trajectories
wave functions
vibrational states
potential energy
trajectories
energy

All Science Journal Classification (ASJC) codes

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

Cite this

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Semiclassical vibrational wave functions for electronically excited DCN : A highly quantum mechanical system. / Ozment, Judith; Chuljian, David T.; Simons, Jack.

In: The Journal of Chemical Physics, Vol. 82, No. 9, 01.01.1985, p. 4199-4220.

Research output: Contribution to journalArticle

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