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

Author:

Su Neil Qiang1,Chen Jun2ORCID,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

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