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

Abstract

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.

Authors:
;  [1]
  1. Department of Chemistry, University of Tsukuba, Tsukuba 305-8571 (Japan)
Publication Date:
OSTI Identifier:
20658010
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 121; Journal Issue: 14; Other Information: DOI: 10.1063/1.1785144; (c) 2004 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ANIONS; CATIONS; ETHYLENE; EXCITED STATES; FUMARIC ACID; GEOMETRY; GROUND STATES; MALEIC ACID; PHOTOCHEMISTRY; RADICALS; SELF-CONSISTENT FIELD; SYMMETRY

Citation Formats

Takahashi, Ohgi, Sumita, Masato, and Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810. Characterization of the hyperline of D{sub 1}/D{sub 0} conical intersections between the maleic acid and fumaric acid anion radicals. United States: N. p., 2004. Web. doi:10.1063/1.1785144.
Takahashi, Ohgi, Sumita, Masato, & Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810. Characterization of the hyperline of D{sub 1}/D{sub 0} conical intersections between the maleic acid and fumaric acid anion radicals. United States. https://doi.org/10.1063/1.1785144
Takahashi, Ohgi, Sumita, Masato, and Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810. 2004. "Characterization of the hyperline of D{sub 1}/D{sub 0} conical intersections between the maleic acid and fumaric acid anion radicals". United States. https://doi.org/10.1063/1.1785144.
@article{osti_20658010,
title = {Characterization of the hyperline of D{sub 1}/D{sub 0} conical intersections between the maleic acid and fumaric acid anion radicals},
author = {Takahashi, Ohgi and Sumita, Masato and Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810},
abstractNote = {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.},
doi = {10.1063/1.1785144},
url = {https://www.osti.gov/biblio/20658010}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 14,
volume = 121,
place = {United States},
year = {Fri Oct 08 00:00:00 EDT 2004},
month = {Fri Oct 08 00:00:00 EDT 2004}
}