A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde-Reference-Cited by-同舟云学术

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A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde

Published:2023-05-02 Issue:18 Volume:127 Page:4152-4165
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Suzuki Kazuma¹,Kanno Manabu¹^ORCID,Koseki Shiro²^ORCID,Kono Hirohiko¹^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan

2. Department of Chemistry, Graduate School of Science, Osaka Prefecture University, Osaka 599-8531, Japan

Funder

Japan Society for the Promotion of Science

Matsuo Foundation for Science Promotion

Institute for Quantum Chemical Exploration

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c09088

Reference96 articles.

1. Atom Tunneling in Chemistry

2. Staircase patterns of nuclear fluxes during coherent tunneling in excited doublets of symmetric double well potentials

3. Controlling tunneling in ammonia isotopomers

4. The multi-configurational time-dependent Hartree approach

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