Creation and Effective Use of Clean Chemical Energy – An Approach by Theoretical Chemistry-

Research Project , Research Report 2007

Koichi Yamashita Dept. of Chem. Sys. Engineering, Univ. of Tokyo
Kimihiko Hirao Dept. of Applied Chemistry, Univ. of Tokyo
Kazuo Takatsuka Graduate School of Arts and Sciences, Univ. of Tokyo

Abstract

In order to propose creation and effective use of clean chemical energies, we have performed the following projects: (1) Theoretical design of quantum functional materials for effective use of solar energy: Theoretical estimate of bandgaps of PbSe and CdSe quantum dots at finite temperature. (2) Development of UTChem program package for theoretical design of quantum functional materials: New functionals for density functional theory. (3) Development of theoretical models for electron transfer and chemical reactions: 1. the mechanism of quantization of classical chaos in molecular vibrations states, 2. a new statistical theory of atomic and molecular evaporation from atomic clusters, 3. A coupled dynamics between nuclear motions and electron, 4. electron wavepacket dynamics in the attosecond time scale.

Keywords:

Solar energy, quantum dots, electronic structure theory, UTChem, density functional theory, electron-nuclear dynamics