1. Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study
- Author
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Federico Palazzetti and Concetta Caglioti
- Subjects
chemistry.chemical_classification ,Physics ,General Physics and Astronomy ,Spherical harmonics ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Molecular physics ,Diatomic molecule ,Potential energy ,0104 chemical sciences ,Molecular dynamics ,Heteronuclear molecule ,chemistry ,Potential energy surface ,Molecule ,Non-covalent interactions ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,0210 nano-technology - Abstract
We present an analytical model, suitable for molecular dynamics applications, of a five-dimensional potential energy surface, based on the expansion in spherical harmonics, for non-linear-triatomic molecule (C2v) – heteronuclear-diatomic 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.
- Published
- 2021
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