Distinctive onset of electron correlation in molecular tautomers

• Verfasst von: Chordiya, Kalyani [VerfasserIn]
• Verfasst von: Despré, Victor [VerfasserIn]
• Verfasst von: Kahaly, Mousumi U. [VerfasserIn]
• Verfasst von: Kuleff, Alexander I. [VerfasserIn]
• Titel: Distinctive onset of electron correlation in molecular tautomers
• Verf.angabe: Kalyani Chordiya, Victor Despré, Mousumi U. Kahaly, and Alexander I. Kuleff
• E-Jahr: 2022
• Jahr: 10 June 2022
• Umfang: 6 S.
• Fussnoten: Gesehen am 29.07.2022
• Titel Quelle: Enthalten in: Physical review
• Ort Quelle: Woodbury, NY : Inst., 2016
• Jahr Quelle: 2022
• Band/Heft Quelle: 105(2022), 6 vom: Juni, Artikel-ID 062808, Seite 1-6
• ISSN Quelle: 2469-9934
• DOI: doi:10.1103/PhysRevA.105.062808
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1811957412

Abstract

We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule is a measure of the degree of electron correlation. Using the ab initio multielectron wave-packet propagation method, we analyze the ultrafast many-body dynamics following the removal of different outer-valence electrons of two tautomers of the uracil molecule and show that this response time can be sensitive to the molecular structure and the symmetry of the ionized molecular orbital.