The Journal of chemical physics
Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials.
Jing Shen, Zi-Yu Yu, Wenbin Fan, Qi Yu, Shuo Yang, Wei Fang, Dong H Zhang
Published: 202510.1063/5.0294116
Abstract
Nuclear quantum effects (NQEs) in hydrogen chloride (HCl) clusters up to the trimer are investigated using a combination of robust path integral simulations and highly accurate machine-learning potential energy surfaces (PESs). Fundamental-invariant…
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