Three-Parameter Electric Dipole Moment Function for the CO Molecule.

J Chem Theory Comput

Institute of Organic Chemistry and Biochemistry, p.r.i., Czech Academy of Sciences, Flemingovo nám. 2, 166 10 Prague 6, Czechia.

Published: June 2024

A global electric dipole moment function of the ground electronic state of carbon monoxide is constructed by morphing its best theoretical approximants from the literature to the best available experimental data within the framework of the reduced radial curve approach. The resulting functions coincide with their best many-parameter empirical counterparts so closely that they can be used as highly accurate three-parameter representations. Apparently, given the mathematical nature of the problem addressed, this approach can be applied equally well to all radial molecular functions that have similarly cumbersome shapes as the function probed. This means that the property characteristics of diatomic molecules can, in principle, be described with high precision even when as few as three pertinent experimental data points are accurately known. To date, no such functional approximants are available in the literature.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11171294PMC
http://dx.doi.org/10.1021/acs.jctc.4c00098DOI Listing

Publication Analysis

Top Keywords

electric dipole
8
dipole moment
8
moment function
8
approximants literature
8
experimental data
8
three-parameter electric
4
function molecule
4
molecule global
4
global electric
4
function ground
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!