X-ray absorption of molecular cations—a new challenge for electronic structure theory. (7th September 2022)

• Record Type: Journal Article
• Authors: Carravetta, V; Couto, R C; Ågren, H
• Is Part Of: Journal of physics. Volume 34:Number 36(2022)
• Publication Date: 2022-09-07
• Subjects: computational x-ray spectroscopy -- NEXAFS -- molecular cations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac7d2a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: In this paper we put forward some historical notes on the development of computational chemistry toward applications of x-ray spectroscopies. We highlight some of the important contributions by Enrico Clementi as method and program developer and as a supporter of this branch of computational research. We bring up a modern example based on the very recent experimental development of x-ray absorption of cationic molecules. As we show this spectroscopy poses new challenges for electronic structure theory and the electron correlation problem.