title: Study of Potential Energy Surfaces towards Global Reaction Route Mapping.
abstract: The potential energy surface (PES) is just a theoretical construct based on the Born-Oppenheimer approximation, but it underlies various phenomena, including molecular vibrations, collisional ionizations, and chemical reactions. This account describes how a new idea for global reaction route mapping (GRRM), which had seemed to be impossible for chemical systems with more than three atoms, was born and has been developed during the course of the study of the PES. GRRM has pioneered new fields of chemistry. Furthermore, techniques for GRRM are still developing, and GRRM is further extending its application to various areas of chemistry and chemical physics.
authors.affiliation: Institute for Quantum Chemical Exploration, Minato-ku, Tokyo, 108-0022, Japan. ohnok@m.tohoku.ac.jp.
authors.forename: Koichi
authors.initials: K
authors.lastname: Ohno
keywords: ab initio calculations; anharmonicity; potential energy surface; quantum chemistry; reaction route