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...
| Главный автор: | |
|---|---|
| Другие авторы: | |
| Формат: | Диссертация |
| Опубликовано: |
2016
|