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Abstract We present an analytical model, suitable for molecular dynamics applications, of a five-dimension potential energy surface, based on the expansion in spherical harmonics, for non-linear-triatomic molecule (C2v) - diatomic-heteronuclear… Click to show full abstract
Abstract We present an analytical model, suitable for molecular dynamics applications, of a five-dimension potential energy surface, based on the expansion in spherical harmonics, for non-linear-triatomic molecule (C2v) - diatomic-heteronuclear molecule systems, with both molecules having a rigid structure. The method consists in the exact transformation of quantum chemical input data related to a minimal number of significant configurations. This approach is applied to the case study of H2O – HF at various levels of theory. The interaction potential has been analyzed and compared with state-of-art theoretical models. Pros and cons of the method are presented and discussed.
Journal Title: Chemical Physics Letters
Year Published: 2021
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