Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters-Reference-Cited by-同舟云学术

Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters

Published:2015 Issue:23 Volume:17 Page:15258-15273
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kumar Anmol¹²³⁴,Gadre Shridhar R.¹²³⁴,Chenxia Xiao⁵⁶⁷⁸⁹,Tianlv Xu⁵⁶⁷⁸⁹,Kirk Steven Robert⁵⁶⁷⁸⁹,Jenkins Samantha⁵⁶⁷⁸⁹

Affiliation:

1. Department of Chemistry

2. Indian Institute of Technology

3. Kanpur 208016

4. India

5. National and Local United Engineering Laboratory for New Petrochemical Materials and Fine Utilization of Resources

6. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China)

7. Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province

8. College of Chemistry and Chemical Engineering

9. Hunan Normal University

Abstract

The topological diversity of sets of isomers of water clusters (W = H₂O)_n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP).

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/2015/CP/C5CP01039J

Reference44 articles.

1. Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation

2. Theoretical Study of Structure and Spectra of Cage Clusters (H2O)n, n = 7−10

3. Global minima of water clusters (H2O)n, n≤21, described by an empirical potential

4. Quantum Chemical Investigations on Molecular Clusters

5. Water clusters: Untangling the mysteries of the liquid, one molecule at a time

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