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ポテンシャルエネルギー曲面の交差構造に関する理論的研究

稲森, 真由 ; 五十幡, 康弘 ; 王, 祺 ; 中井, 浩巳

Journal of Computer Chemistry, Japan, 2018, Vol.17(3), pp.124-126

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Título:
ポテンシャルエネルギー曲面の交差構造に関する理論的研究
Autor: 稲森, 真由 ; 五十幡, 康弘 ; 王, 祺 ; 中井, 浩巳
Assuntos: Conical intersection ; Exchange integral ; Excitation energy component ; Frozen orbital analysis ; Intersystem crossing
É parte de: Journal of Computer Chemistry, Japan, 2018, Vol.17(3), pp.124-126
Descrição: The crossing of potential energy surfaces plays an important role in photo-decay processes and photochemical reactions. The energies and geometries of the crossing points have been reported for various molecules using quantum chemical calculations. In this research, excitation energy components of uracil are investigated to understand the characteristics of the crossing points. We revealed that the HOMO−LUMO exchange integral becomes approximately zero at the minimum energy conical intersection between S0 and S1 states. Furthermore, it was found that the HOMO−LUMO gap is close to the HOMO−LUMO Coulomb integral at the crossing structures.
Editor: 日本コンピュータ化学会
Idioma: Japonês

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