A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction-Reference-Cited by-同舟云学术

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

Published:2018 Issue:2 Volume:20 Page:1039-1050
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Wentao¹²³⁴⁵^ORCID,Yuan Jiuchuang⁵⁶⁷⁸⁴,Yuan Meiling⁹¹⁰¹¹¹²¹³,Zhang Yong¹⁴¹⁵¹⁶⁴,Yao Minghai¹²³⁴,Sun Zhigang⁵⁶⁷⁸⁴

Affiliation:

1. Department of College Foundation Education

2. Bohai University

3. Jinzhou 121000

4. China

5. Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics

6. Dalian Institute of Chemical Physics

7. Chinese Academy of Sciences

8. Dalian 116023

9. Key Laboratory of Materials Modification by Beams of the Ministry of Education

10. School of Physics and Optoelectronic Technology

11. Dalian University of Technology

12. Dalian 116024

13. P. R. China

14. Department of Physics

15. Tonghua Normal University

16. Tonghua 134002

Abstract

A new global potential energy surface of the O⁺ + H₂ system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP03676K

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