An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion
We propose a general approach to describe large amplitude motions (LAM) with multiple degrees of freedom (DOF) in molecules or reaction intermediates, which is useful for the computation of thermochemical or kinetic data. The kinetic part of the LAM Lagrangian is derived using a Z-matrix internal co...
| Main Authors: | , , , , |
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| Format: | Online |
| Language: | English |
| Published: |
American Chemical Society
2012
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419465/ |