Theoretical study of activation of the C-H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase

Article ID	Journal	Published Year	Pages	File Type
5395093	Computational and Theoretical Chemistry	2011	9 Pages	PDF

Abstract

âº Reactants, intermediates and transition states are calculated. âº Many minimum energy crossing points (MECPs) are found. âº The computed SOC matrix elements are strong in these regions for the MECP3. âº Intersystem crossing takes place with a large probability.

Keywords

Density function theory (DFT)Spin–orbit coupling (SOC)Potential energy surfaces

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Theoretical study of activation of the C-H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase

Authors

Cui-Lan Wang, Yong-Cheng Wang, Yan-Zi Jin, Da-Fang Ji, Mao-Ji La, Wei-Peng Ma, Jing-Yan Nian,