H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals-Reference-Cited by-同舟云学术

H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals

Published:2015-02-28 Issue:8 Volume:142 Page:084107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Su Neil Qiang¹,Chen Jun²^ORCID,Sun Zhigang²,Zhang Dong H.²,Xu Xin¹

Affiliation:

1. Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China

2. State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Funder

National Natural Science Foundation of China (NSFC)

Chinese Academy of Sciences (CAS)

Ministry of Science and Technology of the People's Republic of China (Chinese Ministry of Science and Technology)

National Natural Science Foundation of Jiangsu Province (Jiangsu Provincial Natural Science Foundation)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4913196

Reference96 articles.

1. An ab initio potential surface describing abstraction and exchange for H+CH4

2. Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface

3. The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

4. Quasiclassical trajectory studies using 3D spline interpolation of ab initio surfaces

5. A new ab initio potential-energy surface of HO2(X2A″) and quantum studies of HO2 vibrational spectrum and rate constants for the H+O2↔O+OH reactions

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