Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I

Satoshi Yabushita, Keiji Morokuma

Research output: Contribution to journalArticle

91 Citations (Scopus)

Abstract

Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.

Original languageEnglish
Pages (from-to)517-521
Number of pages5
JournalChemical Physics Letters
Volume153
Issue number6
DOIs
Publication statusPublished - 1988 Dec 30
Externally publishedYes

Fingerprint

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

ASJC Scopus subject areas

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

Cite this

Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I. / Yabushita, Satoshi; Morokuma, Keiji.

In: Chemical Physics Letters, Vol. 153, No. 6, 30.12.1988, p. 517-521.

Research output: Contribution to journalArticle

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