Characterization of the hyperline of D{sub 1}/D{sub 0} conical intersections between the maleic acid and fumaric acid anion radicals

Journal Article · Fri Oct 08 00:00:00 EDT 2004 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1785144· OSTI ID:20658010

Takahashi, Ohgi; Sumita, Masato ^[1]

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1. Department of Chemistry, University of Tsukuba, Tsukuba 305-8571 (Japan)

The cation and anion radicals of symmetrical 1,2-disubstituted ethylenes are expected to have a symmetry-allowed conical intersection (CI) between the ground doublet state (D{sub 0}) and the lowest excited doublet state (D{sub 1}) near a 90 deg.-twisted geometry. By the complete active space self-consistent field method, we characterized the hyperline formed by D{sub 1}/D{sub 0} CIs between the anion radicals of maleic acid (cis) and fumaric acid (trans). An implication of the results for the known one-way cis{yields}trans photoisomerization of the maleic acid anion radical and other related ion radicals is presented.

• OSTI ID: 20658010
• Journal Information: Journal of Chemical Physics, Vol. 121, Issue 14; Other Information: DOI: 10.1063/1.1785144; (c) 2004 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ANIONS
CATIONS
ETHYLENE
EXCITED STATES
FUMARIC ACID
GEOMETRY
GROUND STATES
MALEIC ACID
PHOTOCHEMISTRY
RADICALS
SELF-CONSISTENT FIELD
SYMMETRY