Theory of the Optical Absorption of β-Carotene

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  • Sugimoto Tohru
    PL Gakuen Women’s Junior College
  • Nakano Katsuyuki
    Department of Physics, School of Science and Engineering, Waseda University
  • Kitajima Hiroki
    Department of Physics, School of Science and Engineering, Waseda University
  • Suzuki Hideo
    Department of Physics, School of Science and Engineering, Waseda University

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  • Theory of the Optical Absorption of ベータ

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Abstract

The optical absorptions of all-trans and 15-cis β-carotene with non-planar configuration are calculated by means of our previous LCAO–ASMO–SCF–CI formulation for π-electrons, taking account of the screening of two-center Coulomb repulsion integrals for all the pairs of atoms except bonded ones.<BR>It is thus shown that the cis-peak of 15-cis β-carotene is caused both by the loss of center of symmetry in the cis configuration and by the twisting around C14–C15 and C15′–C14′ single bonds. It is also shown for 15-cis β-carotene that the angle between transition moments of the first peak and the cis-peak is 90° or not so much different from 90°.

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