A minimal model of potential energy surface for H2OHCl

In this paper, we present a model of potential energy surface for the H2OHCl system, consisting in the exact transformation of quantum chemical input data related to a minimal number of significant configurations. Both molecules are assumed as rigid. The interaction potential is given by an expansi...

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Bibliographic Details
Published in:Journal of the Chinese Chemical Society (Taipei) 2023-06, Vol.70 (6), p.1435-1444
Main Authors: Caglioti, Concetta, Palazzetti, Federico
Format: Article
Language:English
Subjects:
Interpolation
Molecular dynamics
physical chemistry
Potential energy
Quantum chemistry
Spherical harmonics
theoretical molecular science
Online Access:Get full text
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Summary:In this paper, we present a model of potential energy surface for the H2OHCl system, consisting in the exact transformation of quantum chemical input data related to a minimal number of significant configurations. Both molecules are assumed as rigid. The interaction potential is given by an expansion in real spherical harmonics depending on the distance between the two centers of mass of the molecules and on four angles that define their mutual orientation. The main target of this work is the construction of a model of potential energy surface that requires a limited number of single energy points, which is suitable for applications to classical and quantum molecular dynamics simulations, permitting interpolation and further implementation of different sets of input data. A minimal model of potential energy surface for H2OHCl, based on quantum chemistry and spherical harmonics expansion, was developed. It provides a tool to support investigations on the intermolecular interactions that characterize this system, which plays an important role in atmospheric chemistry.
ISSN:0009-4536
2192-6549
DOI:10.1002/jccs.202300065