Low-lying states of MX2 (M = Ag, Au; X = Cl, Br and I) with coupled-cluster approaches: effect of the basis set, high level correlation and spin

Low-lying states of MX2 (M = Ag, Au; X = Cl, Br and I) with coupled-cluster approaches: effect of the basis set, high level correlation and spin–orbit coupling

Published:2020 Issue:45 Volume:22 Page:26178-26188
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pang Xingxing¹²³⁴⁵^ORCID,Guo Minggang¹²³⁴⁵,Wang Zhifan⁶⁷⁸⁴⁵^ORCID,Wang Fan¹²³⁴⁵^ORCID

Affiliation:

1. Institute of Atomic and Molecular Physics

2. Key Laboratory of High Energy Density Physics and Technology

3. Ministry of Education, Sichuan University

4. Chengdu

5. P. R. China

6. College of Chemistry and Life Science

7. Sichuan Provincial Key Laboratory for Structural Optimization and Application of Functional Molecules

8. Chengdu Normal University

Abstract

Spin–orbit coupling, electron correlation level and basis set are important in describing Renner–Teller and pseudo-Jahn–Teller effects and properties of MX₂.

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/D0CP04988C

Reference70 articles.

1. F. A. Cotton , G.Willkinson and P. L.Gaus , Basic Inorganic Chemistry , John Wiley & Sons , 1995

2. Superhalogen properties of CuFn clusters

3. Superhalogen Properties of Fluorinated Coinage Metal Clusters

4. Structure and Bonding in Coinage Metal Halide Clusters MnXn, M = Cu, Ag, Au; X = Br, I; n = 1–6

5. Structure and stability of coinage metal fluoride and chloride clusters (MnFn and MnCln, M = Cu, Ag, or Au; n = 1-6)

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. 10-Valence-Electron C≡O and the 14-VE C≡Pt: Two Triple-Bonded Isoelectronic Families Differing by a dδ⁴ Ring;Inorganic Chemistry;2023-12-05

2. The Covalent AuI–AuI Bond in (AuF)n (n = 2∼4): A Perspective to Understand the Closed-Shell AuI···AuI Interaction;Inorganic Chemistry;2021-12-29