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...

Полное описание

Библиографические подробности
Главный автор:	Kwan, Y
Другие авторы:	Shan, X
Формат:	Диссертация
Опубликовано:	2016

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