Dynamical Theory of the Photoisomerization of Rhodopsin Chromophore. II. How to Calculate the Integrals Related with Transient π-Electronic States

抄録

Based on the ZDO approximation of the LCAO-ASMO-SCF-CI theory of π-electrons, we show the methods of calculating the integrals ‹ Ψ_r | ∂ Ψ_s/∂ Θ›, ‹ Ψ_r| \ abla(d)^TG\ abla}(d)Ψ_s› and ‹ Ψ_r| \ abla(d)^TΨ_s› in the basic equation of photoisomerization which was derived in the pervious paper I with a due account of the kinetic energy of atomic cores. Here {Ψ_r} represent the transient π-electronic states of rhodopsin chromophore; Θ does the angle of photoisomerization; d is the internal displacement coordinate of the chromophore; G denotes the matrix G in Wilson's GF matrix method. It is also shown that the second and third integrals mentioned above can be reduced to the first one in a good approximation, and that the three integrals play very important roles in the photoisomerization of the chromophore.