An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation

An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation–π interactions

Published:2017 Issue:38 Volume:19 Page:26014-26021
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Su He¹²³⁴^ORCID,Wu Qiyang¹²³⁴,Wang Hongyan¹²³⁴,Wang Hui¹²³⁴^ORCID

Affiliation:

1. School of Physical Science and Technology

2. Southwest Jiaotong University

3. Chengdu 610031

4. P. R. China

Abstract

The structure, binding energy, AIM, and RDG properties of noncovalent cation–π interactions are investigated systematically. We demonstrate that the random-phase approximation (RPA) functional can give an inexpensive description of noncovalent interactions in molecular clusters without sacrificing the accuracy compared to the high-level CCSD(T) 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/2017/CP/C7CP04504B

Reference71 articles.

1. Cooperativity in Noncovalent Interactions

2. Noncovalent Interaction of Carbon Nanostructures

3. Noncovalent Interactions: A Challenge for Experiment and Theory