Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory-Reference-Cited by-同舟云学术

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

Published:2017 Issue:8 Volume:19 Page:5839-5854
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bao Junwei Lucas¹²³⁴⁵^ORCID,Zhang Xin⁶⁷⁸⁹¹⁰,Xu Xuefei¹¹¹²¹³¹⁴,Truhlar Donald G.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Chemical Theory Center, and Supercomputing Institute

3. University of Minnesota

4. Minneapolis

5. USA

6. State Key Laboratory of Chemical Resource Engineering

7. Institute of Materia Medica

8. College of Science

9. Beijing University of Chemical Technology

10. Beijing

11. Center for Combustion Energy

12. Tsinghua University

13. Beijing 100084

14. China

Abstract

We test the accuracy of Kohn–Sham density functional theory for strongly correlated metal–metal bonds that occur in catalytically active sites and intermediates and examine the orbitals and configurations involved to analyze the results.

Funder

Basic Energy Sciences

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/C6CP08896A

Reference132 articles.

1. Multinuclear Group 4 Catalysis: Olefin Polymerization Pathways Modified by Strong Metal–Metal Cooperative Effects

2. Bimetallic Redox Synergy in Oxidative Palladium Catalysis

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

5. Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers

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