Journal
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
Volume 87, Issue 12, Pages 1315-1334Publisher
CHEMICAL SOC JAPAN
DOI: 10.1246/bcsj.20140189
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Funding
- Japan Society for Promotion of Science for Young Scientists [DC1, PD]
- Kyoto University
- Japan Society for the Promotion of Science at Hokkaido University [23685004]
- Grants-in-Aid for Scientific Research [23685004, 26288001] Funding Source: KAKEN
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This article gives a comprehensive review of the anharmonic downward distortion following (ADDF) method. The ADDF method has been developed as an automated reaction path search method. This method follows the anharmonic downward distortion (ADD) toward transition states and dissociation channels starting from a local minimum on the potential energy surface (PES). Systematic applications of the ADDF method to all local minima provide a global network of reaction pathways on the PES of given chemical formulas. Various extensions have been proposed and applied to many interesting chemical problems such as elucidation of photodissociation mechanisms, structure prediction of H-bonded clusters, mechanistic studies of organometallic catalysis, design of generation-conversion routes of amino acid molecules, and so on. It has also been employed in efficient construction of anharmonic PESs for highly accurate vibrational analysis. These developments and applications are illustrated with some representative results.
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