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Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules.

Yutaro Sugiura¹, Haruya Suzuki¹, Takuma Otomo¹

¹Department of Chemistry, Saitama University, Saitama City, Saitama, Japan.

Journal of Computational Chemistry

|April 1, 2020

Summary

Researchers calculated positron binding energies for 41 molecules using a positron-electron correlation-polarization potential (CPP) model. Improved accuracy was achieved with generalized gradient approximation, enhancing understanding of molecular positron interactions.

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Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Positron binding energies (PBEs) are crucial for understanding molecular interactions.
Accurate theoretical models are needed to predict PBEs for polyatomic molecules.
Experimental PBE data provides a benchmark for theoretical calculations.

Purpose of the Study:

To calculate PBEs for 41 polyatomic molecules using the positron-electron correlation-polarization potential (CPP) approach.
To compare calculated PBEs with experimental values.
To investigate the influence of different approximations (LDA, GGA) and molecular conformation on PBEs.

Main Methods:

Utilized the positron-electron correlation-polarization potential (CPP) approach.
Modeled short-range positron-electron potential using density-functional theory.
Approximated long-range potential with attractive polarization potential.
Employed local-density approximation (LDA) and generalized gradient approximation (GGA).

Main Results:

Calculated PBEs for 41 polyatomic molecules.
Initial LDA-based CPP model overestimated experimental PBEs.
Introduction of GGA significantly improved the agreement between calculated and experimental PBEs.
Investigated and reported conformational dependence of PBEs for selected molecules.

Conclusions:

The CPP approach, particularly with GGA, provides a reliable method for calculating PBEs.
Theoretical PBE calculations can be improved by considering molecular conformation.
This study advances the theoretical understanding of positron interactions with molecules.