The electronic spectrum of the UO2 molecule

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Abstract

The electronic spectrum of the UO2 Molecule has been determined using multiconfigurational wave functions together with the inclusion spin-orbit coupling. The molecule has been found to have a (5fphi)(7s), (3)Phi(2u), ground state. The lowest state of gerade symmetry, H-3(4g), corresponding to the electronic configuration (5f)(2) was found 3330 cm(-1) above the ground state. The computed energy levels and oscillator strengths were used for the assignment of the experimental spectrum in the energy range 17000-19000 and 27000-32000 cm(-1).

Detaljer

Författare
  • L Gagliardi
  • M C Heaven
  • Jesper Wisborg Krogh
  • Björn Roos
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)86-91
TidskriftJournal of the American Chemical Society
Volym127
Utgivningsnummer1
StatusPublished - 2005
PublikationskategoriForskning
Peer review utfördJa