Investigation on spin-flip reaction of Re + CH3CN by relativistic density functional theory-Reference-Cited by-同舟云学术

Investigation on spin-flip reaction of Re + CH3CN by relativistic density functional theory

Published:2014 Issue:25 Volume:43 Page:9508-9517
ISSN:1477-9226
Container-title:Dalton Trans.
language:en
Short-container-title:Dalton Trans.

Author:

Xiao Yi¹²³,Ji Wen-Xin¹²³,Wei-Xu Wei-Xu¹²³,Chen Xian-Yang¹²³,Wang Shu-Guang¹²³

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Shanghai Jiao Tong University

3. 200240 Shanghai, China

Abstract

The minimal energy reaction pathway of Re + CH₃CN has been investigated. The minimal energy crossing point is determined with the help of DFT fractional occupation-number (FON) approach.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/DT/C4DT00193A

Reference66 articles.

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