title: Generating accurate dipole moment surfaces using modified Shepard interpolation.
abstract: We outline an approach for building molecular dipole moment surfaces using modified Shepard interpolation. Our approach is highly automated, requires minimal parameterization, and is iteratively improvable. Using the water molecule as a test case, we investigate how different aspects of the interpolation scheme affect the rate of convergence of calculated IR spectral line intensities. It is found that the interpolation scheme is sensitive to coordinate singularities present at linear geometries. Due to the generally monotonic nature of the dipole moment surface, the one-part weight function is found to be more effective than the more complicated two-part variant, with first-order interpolation also giving better-than-expected results. Almost all sensible schemes for choosing interpolation reference data points are found to exhibit acceptable convergence behavior.
authors.affiliation: School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.
authors.forename: Michael
authors.initials: M
authors.lastname: Morris
authors.affiliation: School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.
authors.forename: Meredith J T
authors.initials: MJ
authors.lastname: Jordan