Hirotaka Kagawa

J-GLOBAL         Last updated: Mar 23, 2016 at 15:24
Hirotaka Kagawa
Hoshi University

Published Papers

Hiroshi Ichikawa, Hirotaka Kagawa
International Journal of Quantum Chemistry   52 575-591   1994   [Refereed]
Hiroshi Ichikawa, Hirotaka Kagawa
Journal of Physical Chemistry   99 2307-2311   Dec 1995
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
Bull. Chem. Soc. Jpn.   70(8) 1805-1807   1997
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
Bull. Chem. Soc. Jpn.   70(10) 2411-2415   1997
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   Jan 1997
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...