((WFRF:(Arnold Matthew))) srt2:(2015-2019)
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X-ray absorption of molecular cations-a new challenge for electronic structure theory
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- Carravetta, V (author)
- CNR, Inst Phys Chem Proc, Via Moruzzi 1, I-56124 Pisa, Italy.
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- Couto, Rafael Carvalho (author)
- KTH,Teoretisk kemi och biologi,Royal Inst Technol, Sch Chem Biotechnol & Hlth, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.;Stockholm Univ, Albanova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
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- Ågren, Hans (author)
- Uppsala universitet,Institutionen för fysik och astronomi
- CNR, Inst Phys Chem Proc, Via Moruzzi 1, I-56124 Pisa, Italy Teoretisk kemi och biologi (creator_code:org_t)
- IOP Publishing, 2022
- 2022
- English.
- In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 34:36, s. 363002-
- Research review (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- computational x-ray spectroscopy
- NEXAFS
- molecular cations
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