Flexible multipole models for hydrogen fluoride

Literature Information

Publication Date 2000-03-24
DOI 10.1039/A910293K
Impact Factor 3.676
Authors

Matthew P. Hodges, Richard J. Wheatley


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Abstract

We use the distributed multipole analysis method to analyse the charge density of the hydrogen fluoride molecule, including variation of the HF bond length, and taking into consideration the level of theory, the basis set, and the number of sites used. We also examine the effects of truncating the dimer electrostatic interactions at charge–charge, quadrupole–quadrupole and all interactions up to r−5 dependence in the intermolecular site–site separations. We assess the accuracy of these approximations using both the calculated multipoles and multipoles described by polynomial functions of the bond stretching coordinate. We consider two ranges of the HF bond length, one of which should be suitable for calculations of structures and energetics of hydrogen fluoride clusters, and the other for dynamical calculations on the same systems.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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