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Generating accurate dipole moment surfaces using modified Shepard interpolation.

Michael Morris¹, Meredith J T Jordan¹

¹School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.

The Journal of Chemical Physics

|June 2, 2014

Summary

This summary is machine-generated.

This study presents an automated method for creating molecular dipole moment surfaces using modified Shepard interpolation. The approach is efficient for calculating infrared spectral intensities, even with simplified interpolation schemes.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Spectroscopy

Background:

Accurate molecular dipole moment surfaces (DMS) are crucial for predicting molecular properties, particularly infrared (IR) spectral line intensities.
Traditional methods for constructing DMS can be computationally expensive and require significant parameterization.
Developing automated and efficient approaches for DMS generation is essential for advancing computational spectroscopy.

Purpose of the Study:

To introduce and evaluate a novel, automated approach for constructing molecular dipole moment surfaces.
To investigate the impact of modified Shepard interpolation schemes on the convergence of calculated IR spectral line intensities.
To identify optimal interpolation strategies for accurate and efficient DMS generation.

Main Methods:

Modified Shepard interpolation technique is employed for building the molecular dipole moment surfaces.
The approach is designed to be highly automated, requiring minimal user-defined parameters.
Iterative improvement of the interpolation is incorporated into the methodology.

Main Results:

The modified Shepard interpolation approach demonstrates efficient convergence for calculating IR spectral line intensities, tested using the water molecule.
The interpolation scheme's sensitivity to coordinate singularities at linear geometries was identified.
A simpler one-part weight function and first-order interpolation proved effective, outperforming more complex variants in many cases.

Conclusions:

The proposed automated method for constructing molecular dipole moment surfaces is a viable and efficient alternative to traditional techniques.
Modified Shepard interpolation offers a robust framework for calculating IR spectral intensities, with practical implications for spectroscopic analysis.
The study highlights the importance of considering geometric singularities and suggests that simpler interpolation strategies can yield accurate results.