Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+

Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar

Published:2020-06-07 Issue:21 Volume:152 Page:214302
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Hou Dan¹²,Yang Ji-Tai¹,Zhai Yu¹^ORCID,Zhang Xiao-Long¹^ORCID,Liu Jing-Min¹,Li Hui¹^ORCID

Affiliation:

1. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, Peoples Republic of China

2. Key Laboratory of Chemical Utilization of Plant Resources of Nanchang, College of Science, Jiangxi Agricultural University, Nanchang 330045, People’s Republic of China

Funder

The National Key Research and Development Program of China

National Natural Science Foundation of China

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0007691

Reference80 articles.

1. Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES

2. Sequential Proton Transfer Through Water Bridges in Acid-Base Reactions

3. Proton Conductivity: Materials and Applications

4. Ionic clusters in the polar winter stratosphere

5. Molecular Clusters in Interstellar Clouds

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