4f-in-core model core potentials for trivalent lanthanides

Autor:	Hirotoshi Mori, Eisaku Miyoshi, Takayuki Fujiwara, You Osanai, Yuji Mochizuki
Rok vydání:	2011
Předmět:	Ab initio molecular dynamics Core (optical fiber) Lanthanide Chemistry General Physics and Astronomy Electron Physical and Theoretical Chemistry Core model Atomic physics Open shell Ion
Zdroj:	Chemical Physics Letters. 510:261-266
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2011.05.028
Popis:	4f-in-core large-core model core potentials (LC-MCP), in which the effects of open shell 4f electrons as well as those of other electrons up to 4d were replaced with MCPs, were developed for the lanthanide trivalent ions. In order to achieve desired accuracy, the LC-MCPs were calibrated using static quantum-chemical calculations for LnF 3 , and tested by ab initio molecular dynamics simulation on the hydration dynamics of La 3+ . Comparing calculated results using the 4f-in-core LC-MCPs with those employing 4f-in-valence MCPs, we found that the 4f-in-core LC-MCPs require less computational costs than the 4f-in-valence MCPs with keeping enough accuracy for describing chemical properties of trivalent lanthanide systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ef0d48d48dec84a75f30d60ef635aefe https://doi.org/10.1016/j.cplett.2011.05.028 Zobrazit plný text záznamu Full Text from ScienceDirect