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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 COMPOUNDS ♦ AHARONOV-BOHM EFFECT ♦ PHASE STUDIES ♦ ELECTRONIC STRUCTURE ♦ MOLECULES ♦ WAVE FUNCTIONS ♦ METHYLENE RADICALS
Abstract Recently there has been considerable interest, not to mention controversy, concerning a key aspect of the molecular Aharonov{endash}Bohm (MAB) effect: the construction of the phase angle, induced by geometric phase effect, whose gradient is the vector potential characteristic of MAB theory. In the past this angle was constructed from explicit knowledge of the locus of the seam of conical intersection. Here it is shown how a phase angle that satisfies the requirements of MAB theory can be determined {ital without a priori} knowledge of the locus of points of conical intersection. This approach has important implications for direct dynamics. It is a corollary of a recent analysis that showed that diagonalizing the matrix of virtually any symmetric (real-valued Hermitian) electronic property operator in the subspace of states that intersect conically generates a transformation that removes all of the singularity of the derivative coupling at a conical intersection. Key aspects of this method are illustrated by considering the dipole moment operator near a point on the 1thinsp{sup 3}A{sup {double_prime}}{endash}2thinsp{sup 3}A{sup {double_prime}} seam of conical intersection in CH{sub 2}. {copyright} {ital 1999 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1999-01-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 110
Issue Number 2


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