Journal
CHEMICAL COMMUNICATIONS
Volume 57, Issue 89, Pages 11734-11750Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cc04667e
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Funding
- Elements Strategy Initiative of MEXT, Japan [JPMXP0112101003]
- Photo-excitonix Project in Hokkaido University, Japan
- JST CREST, Japan [JPMJCR1902]
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The quantum chemical approach investigates chemical reaction mechanisms based on potential energy surfaces. Automated reaction path search methods and on-the-fly molecular dynamics method provide insights into the dynamics effects on reaction mechanisms.
In the quantum chemical approach, chemical reaction mechanisms are investigated based on a potential energy surface (PES). Automated reaction path search methods enable us to construct a global reaction route map containing multiple reaction paths corresponding to a series of elementary reaction processes. The on-the-fly molecular dynamics (MD) method provides a classical trajectory exploring the full-dimensional PES based on electronic structure calculations. We have developed two reaction analysis methods, the on-the-fly trajectory mapping method and the reaction space projector (ReSPer) method, by introducing a structural similarity to a pair of geometric structures and revealed dynamic aspects affecting chemical reaction mechanisms. In this review, we will present the details of these analysis methods and discuss the dynamics effects of reaction path curvature and reaction path bifurcation with applications to the CH3OH + OH- collision reaction and the Au-5 cluster branching and isomerization reactions.
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