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Physical Molecular Mechanics Method for Damped Dispersion.

Pragya Verma¹, Bo Wang¹, Laura E Fernandez¹

¹Department of Chemistry, Nanoporous Materials Genome Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.

The Journal of Physical Chemistry. A

|March 23, 2017

Summary

This summary is machine-generated.

We developed a new method to calculate damped dispersion interactions, crucial for understanding chemical bonding and material properties. This approach offers a physically accurate measure applicable to all elements.

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Area of Science:

Physical Chemistry
Computational Chemistry
Quantum Chemistry

Background:

Damped dispersion forces significantly influence interactions in physical chemistry, including physisorption and noncovalent complexation.
Accurate calculation of these forces is essential for modeling chemical processes.

Purpose of the Study:

To develop a universally applicable analytic method for calculating damped dispersion energy.
To provide a physically meaningful measure of damped dispersion, independent of density functional theory (DFT) errors.

Main Methods:

Utilizing symmetry-adapted perturbation theory (SAPT) for defining damped dispersion.
Employing the D3(BJ) analytic form.
Developing a new parametrization for the D3(BJ) method, extending previous work to all elements.

Main Results:

A novel parametrization of the D3(BJ) method was created.
This parametrization isolates the physical contribution of damped dispersion energy.
The method is applicable to all elements from hydrogen to plutonium.

Conclusions:

The new parametrization provides a reliable and physically interpretable method for calculating damped dispersion.
This advancement facilitates more accurate modeling of intermolecular interactions across the periodic table.