Reduced dimensionality transition state theory with multi-dimensional tunnelling

Reduced dimensionality transition state theory with multi-dimensional tunnelling

<p>Full-dimensional quantum reactive scattering (QRS) calculations provide the most accurate dynamical results which include the rate constants for a chemical reaction. However, the computational costs involved in the calculations scale significantly with the size of the reacting system. Tr...

书目详细资料
主要作者:	Kwan, Y
其他作者:	Shan, X
格式:	Thesis
出版:	2016

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