Thumbnail
Access Restriction
Open

Author Yarkony, D. R.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ ORGANIC SULFUR COMPOUNDS ♦ PHOTOLYSIS ♦ ORGANIC COMPOUNDS ♦ DISSOCIATION ♦ POTENTIAL ENERGY ♦ ELECTRONIC STRUCTURE ♦ CONFIGURATION INTERACTION ♦ PHOTODISSOCIATION ♦ POTENTIAL ENERGY SURFACES ♦ METHYL COMPOUNDS
Abstract The geometric, or Berry, phase effect is particularly diabolical when it is associated with a conical intersection of two states of the same symmetry. A recently developed algorithm for determining a conical intersection of two states of the same symmetry provides the basis for a general approach for characterizing paths that give rise to the geometric phase effect in this instance. This approach is used, with wave functions in excess of 1.5 million configuration state functions, to determine a conical intersection and associated paths in the Franck{endash}Condon region of the photodissociation process CH{sub 3}SH({ital X}{sup 1}{ital A}{prime})+{ital h}{nu}{r_arrow}CH{sub 3}SH(1,2{sup 1}{ital A}{double_prime}){r_arrow}CH{sub 3}S+H or CH{sub 3}+SH. Derivative couplings along these paths are also determined. The implications for photodissociation dynamics are discussed. {copyright} {ital 1996 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-05-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 104
Issue Number 20


Open content in new tab

   Open content in new tab