Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters: ab initio study combining the particle swarm optimization algorithm-Reference-Cited by-同舟云学术

Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters: ab initio study combining the particle swarm optimization algorithm

Published:2020 Issue:45 Volume:22 Page:26487-26501
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Niu Zhenwei¹²³^ORCID,Tang Mei⁴²³,Ge Nina⁵²³^ORCID

Affiliation:

1. School of National Defense Science & Technology, Southwest University of Science and Technology

2. Mianyang 621010

3. P. R. China

4. Fundamental Science on Nuclear Wastes and Environmental Safety Laboratory, Southwest University of Science and Technology

5. State Key Laboratory of Environmental-friendly Energy Materials, Southwest University of Science and Technology

Abstract

For OH⁻(H₂O)₇, OH(H₂O)₇, and OH⁺(H₂O)₇ clusters, the most stable species are predicted to be the tetra-solvated multi-ring structure A6, the tri-solvated hemibond cage structure N1, and the single five-membered ring structure C2, respectively, by the particle swarm optimization method.

Funder

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/2020/CP/D0CP04332J

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