Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine’s Small Molecules

Autor:	Vincent T. Casetti, James MacLean, Adam D. Ayoub, Rain J. Fredericks, Jacob A. Adamski, Alexander A. Rusakov
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 127:46-56
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.2c06039
Popis:	We present a systematic study of electron-correlation and relativistic effects in diatomic molecular species of the heaviest halogen astatine (At) within relativistic single- and multireference coupled-cluster approaches and relativistic density functional theory. We establish revised reference ab initio data for the ground states of At
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fba1ee77f5d0ef979ca8b70a9a121fe8 https://doi.org/10.1021/acs.jpca.2c06039 Zobrazit plný text záznamu