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UDAGAWA Taro udagawa.jpg
Title Associate Professor
Department Department of Chemistry and Biomolecular Science
Course Materials Chemistry Course

Research fields

Hydrogen atom exists in various molecules and takes important roles to determine molecular structures, comformations, and properties.　Hydrogen nucleus, proton, is the lightest nucleus. It is well-known that proton shows significant nuclear quantum effect. Such nuclear quantum effect induces various interesting chemical/physical phenomena. For example, deuterium-substitution sometimes induces the drastic changes on geometries and properties. Such intersting H/D isotope effects, however, cannot be directly analyzed by using the conventional molecular orbital (MO) calculations, since nuclei are treated as classical point charges in the conventional MO method, which is based on the Born-Oppenheimer approximation. To analyze H/D isotope effect directly and conveniently, we recently proposed multi-component molecular orbital (MC_MO) and multi-component density functional theory (MC_DFT), in which nuclear quantum nature are directly taken account. Our recent research interests are 1) development of new methodologies for multi-component theories 2) analysis of chemical reactions with the aid of our multi-component methods, and 3) development of new quantum-chemistry method for large systems.

Fig1 H/D geometrical isotope effect of dihydrogen-bonded systems revealed by multi-component molecular orbital calculations.

Research Keywords

Molecular orbital method Isotope effect Quantum chemistry Density functional theory

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