From perturbation theory to model potential for alkali rare gas molecules

From perturbation theory to model potential for alkali rare gas molecules | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL International Journal of Quantum Chemistry This is a preprint and has not been peer reviewed. Data may be preliminary. 20 February 2025 V1 Latest version Share on From perturbation theory to model potential for alkali rare gas molecules Authors : E. Hochard , J. Douady , L. Dontot , and B. Gervais [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.174002403.38860658/v1 Published International Journal of Quantum Chemistry Version of record Peer review timeline 357 views 246 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract We present a derivation of an ab intio model potential (AIMP) based on the Van Vleck Perturbation theory. We applied the derivation to the specific case of a molecular system made of one alkali atom interacting with rare gas atoms. Our approach provides a formal background for the empirical potential often used to study this kind of molecular systems and allows us to discuss their intrinsic limitations and some possible improvements. In particular, the use of AIMP, which keeps the nodal structure of the orbitals, allows us to take into account accurately the spin-orbit relativistic correction. Its application to alkali-rare gas diatomic molecules allows us to reproduce rather well the known experimental and the best ab initio calculations at a lower computational cost. Supplementary Material File (vvptakrg.pdf) Download 516.40 KB Information & Authors Information Version history V1 Version 1 20 February 2025 Peer review timeline Published International Journal of Quantum Chemistry Version of Record 15 Aug 2025 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Collection International Journal of Quantum Chemistry Keywords ab initio model potential alkali core polarization pseudo-potential perturbation rare gas Authors Affiliations E. Hochard Centre de Recherche sur les Ions les Materiaux et la Photonique View all articles by this author J. Douady Centre de Recherche sur les Ions les Materiaux et la Photonique View all articles by this author L. Dontot Centre de Recherche sur les Ions les Materiaux et la Photonique View all articles by this author B. Gervais [email protected] Centre de Recherche sur les Ions les Materiaux et la Photonique View all articles by this author Metrics & Citations Metrics Article Usage 357 views 246 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation E. Hochard, J. Douady, L. Dontot, et al. From perturbation theory to model potential for alkali rare gas molecules. Authorea . 20 February 2025. DOI: https://doi.org/10.22541/au.174002403.38860658/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . 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