Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects-Reference-Cited by-同舟云学术

Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects

Published:2018-05-23 Issue:24 Volume:122 Page:5333-5341
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Suo Bingbing¹^ORCID,Lian Yongqin¹,Zou Wenli¹^ORCID,Lei Yibo²

Affiliation:

1. Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710127, China

2. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, The College of Chemistry and Materials Science, Northwest University, Xi’an, Shaanxi 710127, China

Funder

Northwest University

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b00825

Reference62 articles.

1. Determination of the Dissociation Energy of the Cr2Molecule

2. Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited

3. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer

4. Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited

5. Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

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