X-ray absorption of molecular cations-a new challenge for electronic structure theory.
J Phys Condens Matter
; 34(36)2022 Jul 12.
Article
em En
| MEDLINE
| ID: mdl-35767974
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Ano de publicação:
2022
Tipo de documento:
Article