Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone

Journal Article · Wed Sep 01 00:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466229· OSTI ID:6275558

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)

Using the quantum chemical construction of diabatic states from adiabatic states formulated in the subsequent paper, the lowest two [sup 1][ital A][sub 1] states of ozone are expressed in terms of its diabatic components and the interaction matrix [ital H][sub [ital ij]] between them is determined. An analysis of the electronic structure of the diabatic states leads to an understanding of the reasons for the sign changes in [Delta][ital H] and [ital H][sub 12] and, hence, for the conical intersection between these two low-lying closed-shell adiabatic states of like symmetry.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6275558
• Journal Information: Journal of Chemical Physics; (United States), Vol. 99:5; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
ELECTRON CORRELATION
ADIABATIC APPROXIMATION
DIABATIC APPROXIMATION
ENERGY LEVELS
IRREDUCIBLE REPRESENTATIONS
MATRICES
POTENTIAL ENERGY
SPECTRAL SHIFT
CORRELATIONS
ENERGY
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)