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- W2017408966 abstract "We consider a singlet excited state of polyene where the bond lengths take different values from those of the ground state for stabilization, and determine a relation between bond length R and bond order P for this “deformed” excited state. First, we roughly estimate the bond lengths of the deformed excited state of hexatriene, in terms of a harmonic oscillator model. Secondly, we make a refined estimation on undecapentaene by the ASMO-SCF-CI method for π-electrons. Thirdly, a new type of relation between R and P is derived for the deformed excited state by modifying Coulson's type of relation, and the values of its parameters are reasonably determined." @default.
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- W2017408966 date "1977-07-15" @default.
- W2017408966 modified "2023-10-09" @default.
- W2017408966 title "Theory of the Deformed Excited State of Polyene" @default.
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- W2017408966 doi "https://doi.org/10.1143/jpsj.43.272" @default.
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