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

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.

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [1]
  1. Department of Chemistry; Chemical Theory Center, and Supercomputing Institute; University of Minnesota; Minneapolis; USA
  2. State Key Laboratory of Chemical Resource Engineering; Institute of Materia Medica; College of Science; Beijing University of Chemical Technology; Beijing
  3. Center for Combustion Energy; Tsinghua University; Beijing 100084; China
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388231
DOE Contract Number:  
SC0012702
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 8; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)

Citation Formats

Bao, Junwei Lucas, Zhang, Xin, Xu, Xuefei, and Truhlar, Donald G. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. United States: N. p., 2017. Web. doi:10.1039/c6cp08896a.
Bao, Junwei Lucas, Zhang, Xin, Xu, Xuefei, & Truhlar, Donald G. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. United States. doi:10.1039/c6cp08896a.
Bao, Junwei Lucas, Zhang, Xin, Xu, Xuefei, and Truhlar, Donald G. Sun . "Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory". United States. doi:10.1039/c6cp08896a.
@article{osti_1388231,
title = {Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory},
author = {Bao, Junwei Lucas and Zhang, Xin and Xu, Xuefei and Truhlar, Donald G.},
abstractNote = {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.},
doi = {10.1039/c6cp08896a},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 8,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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