Three-Parameter Electric Dipole Moment Function for the CO Molecule
Status PubMed-not-MEDLINE Language English Country United States Media print-electronic
Document type Journal Article
PubMed
38775378
PubMed Central
PMC11171294
DOI
10.1021/acs.jctc.4c00098
Knihovny.cz E-resources
- Publication type
- Journal Article MeSH
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.
See more in PubMed
Li G.; Gordon I. E.; Rothman L. S.; Tan Y.; Hu S. M.; Kassi S.; Campargue A.; Medvedev E. S. Rovibrational line lists for nine isotopologues of the CO molecule in the X1Σ+ ground electronic state. Astrophys. J., Suppl. Ser. 2015, 216, 15–18. 10.1088/0067-0049/216/1/15. DOI
Meshkov V. V.; Stolyarov A. V.; Ermilov A. Yu.; Medvedev E. S.; Ushakov V. G.; Gordon I. E. Semi-empirical ground-state potential of carbon monoxide with physical behavior in the limits of small and large inter-atomic separations. J. Quant. Spectrosc. Radiat. Transfer 2018, 217, 262–273. 10.1016/j.jqsrt.2018.06.001. DOI
Medvedev E. S.; Ushakov V. G. Effect of the analytical form of the dipole-moment function on the rotational intensity distributions in the high-overtone vibrational bands of carbon monoxide. J. Quant. Spectrosc. Radiat. Transfer 2021, 272, 107803.10.1016/j.jqsrt.2021.107803. DOI
Meshkov V. V.; Ermilov A. Yu.; Stolyarov A. V.; Medvedev E. S.; Ushakov V. G.; Gordon I. E. Semi-empirical dipole-moment of carbon monoxide and line lists for all its isotopologues revisited. J. Quant. Spectrosc. Radiat. Transfer 2022, 280, 108090.10.1016/j.jqsrt.2022.108090. DOI
Medvedev E. S.; Ushakov V. G. Irregular semi-empirical dipole-moment function for carbon monoxide and line lists for all its isotopologues verified for extremely high overtone transitions. J. Quant. Spectrosc. Radiat. Transfer 2022, 288, 108255.10.1016/j.jqsrt.2022.108255. DOI
Špirko V. Reduced Radial Curves of Diatomic Molecules. J. Chem. Theory Comput. 2023, 19, 7324–7332. 10.1021/acs.jctc.3c00622. PubMed DOI PMC
Jenč F. The reduced potential curve method for diatomic-molecules and its applications. Adv. At. Mol. Phys. 1983, 19, 265–307. 10.1016/S0065-2199(08)60255-9. DOI
Jenč F.; Brandt B. A.; Špirko V.; Bludský O. Estimation of the ground-state potentials of alkali-metal diatomic-molecules with the use of the multiparameter generalized reduced-potential-curve method. Phys. Rev. A 1993, 48, 1319–1327. 10.1103/PhysRevA.48.1319. PubMed DOI
Jenč F. The reduced potential curve (RPC) method and its applications. Int. Rev. Phys. Chem. 1996, 15, 467–523. 10.1080/01442359609353191. DOI
Bielska K.; Kyuberis A. A.; Reed Z. D.; Li G.; Cygan A.; Ciuryło R.; Adkins E. M.; Lodi L.; Zobov N. F.; Ebert V.; Lisak D.; Hodges J. T.; Tennyson J.; Polyansky O. L. Subpromille Measurements and Calculations of CO (3–0) Overtone Line Intensities. Phys. Rev. Lett. 2022, 129, 043002.10.1103/PhysRevLett.129.043002. PubMed DOI
Balashov A. A.; Bielska K.; Li G.; Kyuberis A. A.; Wójtewicz S.; Domysławska J.; Ciuryło R.; Zobov N. F.; Lisak D.; Tennyson J.; Polyansky O. L. Measurement and calculation of CO (7–0) overtone line intensities. J. Chem. Phys. 2023, 158, 234306.10.1063/5.0152996. PubMed DOI
Ogilvie J. F.; Cheah S.-L.; Lee Y.-P.; Sauer S. P. A. Infrared spectra of CO in absorption and evaluation of radial functions for potential energy and electric dipolar moment. Theor. Chem. Acc. 2002, 108, 85–97. 10.1007/s00214-002-0337-y. DOI
Chung C. Y.; Ogilvie J. F.; Lee Y. P. Detection of Vibration-Rotational Band 5–0 of 12C16O X 1Σ+ with Cavity Ringdown Absorption near 0.96μm. J. Phys. Chem. A 2005, 109, 7854–7858. 10.1021/jp052035x. PubMed DOI
Langhoff S. R.; Bauschlicher C. W. Jr. Global dipole moment function of the X1Σ+ ground state of CO. J. Chem. Phys. 1995, 102, 5220–5225. 10.1063/1.469247. DOI
Muenter J. S. Electric dipole moment of carbon monoxide. J. Mol. Spectrosc. 1975, 55, 490–491. 10.1016/0022-2852(75)90287-8. DOI
Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules