Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface-Reference-Cited by-同舟云学术

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

Published:2021 Issue:10 Volume:23 Page:6141-6153
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cao Jianwei¹²³⁴⁵^ORCID,Wu Yanan¹²³⁴⁵,Ma Haitao¹²³⁴⁵^ORCID,Shen Zhitao⁶⁷⁸⁵^ORCID,Bian Wensheng¹²³⁴⁵^ORCID

Affiliation:

1. Beijing National Laboratory for Molecular Sciences

2. Institute of Chemistry

3. Chinese Academy of Sciences

4. Beijing 100190

5. China

6. Henan Key Laboratory of Photovoltaic Materials

7. Henan University

8. Kaifeng 475004

Abstract

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Funder

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05540A

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4. A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing

5. Potential energy surfaces and dynamical properties of three low-lying states of silylene

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