A local understanding of the quantum chemical geometric phase theorem in terms of diabatic states

Journal Article · Mon Mar 01 00:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478302· OSTI ID:321479

Atchity, G J; Ruedenberg, K ^[1]

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1. Ames Laboratory, U.S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

A global understanding of the geometric phase theorem associated with conical intersections is gained in terms of {ital local} properties of the Hamiltonian along the path actually traversed by means of a resolution of adiabatic states in terms of diabatic states. The analysis also answers certain questions that are left open by formulations in terms of intersection seams. It moreover leads to a method for determining the location of the adiabatic intersections. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 321479
• Journal Information: Journal of Chemical Physics, Vol. 110, Issue 9; Other Information: PBD: Mar 1999
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL REACTIONS
WAVE FUNCTIONS
ELECTRONIC STRUCTURE
QUANTUM MECHANICS
DIABATIC APPROXIMATION
CHEMICAL REACTION KINETICS