香川 博隆

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研究者氏名
香川 博隆
所属
星薬科大学

論文

 
Analysis of Chemical Phenomena by Solving Constrained Hartree-Fock Equation. I. Method and Application to Resonance Energy in Linear Polyenes
Hiroshi Ichikawa, Hirotaka Kagawa
International Journal of Quantum Chemistry   52 575-591   1994年   [査読有り]
Hiroshi Ichikawa, Hirotaka Kagawa
Journal of Physical Chemistry   99 2307-2311   1995年12月
The potential-energy surfaces of the total, π, and σ electrons are obtained concerning deformation of benzene: it is shown that there are countless numbers of reaction coordinates for distortion that either lower or increase the π energy. The mini...
Ichikawa Hiroshi, Kagawa Hirotaka
Bulletin of the Chemical Society of Japan   70(8) 1805-1807   1997年
In an attempt to comfirm the role of π electrons in benzene, the relationship between the π-electron distribution and the preferred symmetry in C6H6 systems was examined. It was shown that under the restriction of being plana...
Ohwada Tomohiko, Kagawa Hirotaka, Ichikawa Hiroshi
Bulletin of the Chemical Society of Japan   70(10) 2411-2415   1997年
The constrained HF method was applied to the estimation of conjugation of Y-shaped molecules. This method does not include the effect of the geometrical change, and gives a direct measurement of π-conjugation energy. We conclude that the magnitude...
Hiroshi Ichikawa, Hirotaka Kagawa
Bulletin of the Chemical Society of Japan   70 61-70   1997年1月
The constrained Hartree-Fock method provides quantum-mechanically acceptable wave functions of an arbitrary electronic structure without changing the molecular geometry. We have applied this method to the analysis of the behavior of π electrons in...