Atomic charges in molecules defined by molecular real space partition into atomic subspaces-Reference-Cited by-同舟云学术

Atomic charges in molecules defined by molecular real space partition into atomic subspaces

Published:2023 Issue:13 Volume:25 Page:9020-9030
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhao Jian¹²^ORCID,Zhu Zun-Wei³,Zhao Dong-Xia¹^ORCID,Yang Zhong-Zhi¹^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, Liaoning province, 116029, China

2. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning province, 116023, China

3. School of Materials Science and Engineering, Anyang Institute of Technology, Anyang, Henan province, 455000, China

Abstract

PAEMQCT can partition a molecular real space into its atomic realms by PAEM and FAEM, whose atomic charges (ACs) are independent on the basis set size and their values are between those from QTAIM and Hirshfeld.

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/2023/CP/D2CP05428K

Reference109 articles.

1. R. G.Parr and W. T.Yang , Density-functional theory of atoms and molecules , Oxford University press , New York , 1989

2. The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees

3. Using atomic charges to model molecular polarization

4. Constrained iterative Hirshfeld charges: A variational approach

5. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

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