Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

Satoshi Yabushita, Keiji Morokuma

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

Original languageEnglish
Pages (from-to)518-524
Number of pages7
JournalChemical Physics Letters
Volume175
Issue number5
DOIs
Publication statusPublished - 1990 Dec 21
Externally publishedYes

Fingerprint

Photodissociation
Potential energy surfaces
photodissociation
Orbits
potential energy
Hamiltonians
products
Excited states
excitation
orbits
intersections
dissociation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN. / Yabushita, Satoshi; Morokuma, Keiji.

In: Chemical Physics Letters, Vol. 175, No. 5, 21.12.1990, p. 518-524.

Research output: Contribution to journalArticle

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