Twisting Force Constants of Linear Polyenes in the Ground and Excited States

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概要

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• A model Hamiltonian of CNDO theory is employed to investigate the potentialenergy surface for the ground or the excited state of linear polyene, as a functionof the angle of twist about a bond axis. Using a perturbation theory up to thesecond order, a formula for the twisting force constant is derived under someassumption. The numerical calculation of this constant is then carried out forpolyenes from ethylene to dodecahexaene, by use of this formula with CNDO/Sparametrization. It is thus shown that the second order perturbation energymakes an essential contribution to the twisting force constant as well as the firstorder one. It is also shown that our method is reasonable to investigate cis-transphotoisomerizations.

• 社団法人日本物理学会の論文
• 1978-04-15

著者

• Nagae Hiroyoshi

  Department Of Physics Nagoya University

関連論文

• ASMO-SCF-CI Calculations on Bacteriochlorophyll and Bacteriopheophytin with Neutral, Monocationic and Monoanionic Forms
• Twisting Force Constants of Linear Polyenes in the Ground and Excited States

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