High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell-Reference-Cited by-同舟云学术

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High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell

Published:2021-04-27 Issue:5 Volume:17 Page:2702-2713
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Meng Qingyong¹^ORCID,Schröder Markus²,Meyer Hans-Dieter²

Affiliation:

1. Department of Chemistry, Northwestern Polytechnical University, West Youyi Road 127, 710072 Xi’an, China

2. Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany

Funder

Ministry of Education of the People's Republic of China

Deutsche Forschungsgemeinschaft

National Natural Science Foundation of China

Natural Science Foundation of Shaanxi Province

Shaanxi Province

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00241

Reference37 articles.

1. Location of Energy Barriers. I. Effect on the Dynamics of Reactions A + BC

2. Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH → H 2 O + D

3. Extremely short-lived reaction resonances in Cl + HD ( v = 1) → DCl + H due to chemical bond softening

4. The multi-configurational time-dependent Hartree approach

5. Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl

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1. Construction of a Mode-Combination Hamiltonian under the Grid-Based Representation for the Quantum Dynamics of OH + HO₂ → O₂ + H₂O;Journal of Chemical Theory and Computation;2024-01-10

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3. Direct Canonical-Polyadic-Decomposition of the Potential Energy Surface from Discrete Data by Decoupled Gaussian Process Regression;The Journal of Physical Chemistry Letters;2022-11-28

4. Multilayer Multiconfiguration Time-Dependent Hartree Study on the Mode-/Bond-Specific Quantum Dynamics of Water Dissociation on Cu(111);The Journal of Physical Chemistry A;2022-09-02

5. Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics;Journal of Chemical Theory and Computation;2022-07-15

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