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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Dispersion Corrected Atom-Centered Potentials for Phosphorus.

Michele Cascella¹, I-Chun Lin¹, Ivano Tavernelli¹

¹Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3012 Bern, Switzerland, Department of Chemistry, New York University, 100 Washington Square East, Room 1001, New York, New York 10003-6688, and Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, BCH 4109 Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne, Switzerland.

Journal of Chemical Theory and Computation

|November 27, 2015

Summary

This summary is machine-generated.

New phosphorus potentials (DCACPs) significantly improve density functional theory (DFT) accuracy for molecular interactions and condensed phases. The BLYP-corrected potentials show excellent transferability, closely matching high-level computational results.

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Area of Science:

Computational chemistry
Materials science
Quantum mechanics

Background:

Density functional theory (DFT) is widely used but struggles with weak interactions.
Accurate modeling of phosphorus-containing systems is crucial for materials and chemistry.

Purpose of the Study:

To develop and validate dispersion-corrected atom-centered potentials (DCACPs) for phosphorus.
To assess the performance of these potentials with BLYP, BP, and PBE functionals.
To evaluate their accuracy for both molecular and condensed-phase systems.

Main Methods:

Generated DCACPs for phosphorus.
Calculated interaction energies for P2, PH3, and PN dimers.
Estimated density and cohesive energies for β-white and black phosphorus.
Compared results with CCSD(T) and standard DFT calculations.

Main Results:

DCACPs significantly improved DFT accuracy for all tested functionals.
BLYP-corrected DCACPs demonstrated maximal transferability, with binding energy deviations <1% from CCSD(T).
DCACPs accurately predicted densities and cohesive energies for condensed-phase phosphorus allotropes.

Conclusions:

DCACPs offer a substantial enhancement for DFT calculations involving phosphorus.
The developed potentials improve the prediction of weak interactions and condensed-phase properties.
BLYP-corrected DCACPs are highly recommended for their accuracy and transferability.