The Journal of chemical physics
An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules.
Loïse Attal, Cyril Falvo, Pascal Parneix
Published: 202510.1063/5.0305957
Abstract
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such cases, it can be interesting to focus only on a few degrees of freedom and model the rest of t…
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