A theoretical study of AmOn and CmOn (n = 1, 2).
Americium and curium oxides AmOn and CmOn (n = 1, 2) were studied using state-of-the-art multiconfigurational, relativistic, quantum chemical methods. Spectroscopic properties for the ground state and several excited states of the four target compounds were determined. The computed dissociation energy of AmO (4.6 eV) agrees fairly well with estimates derived from experimental studies (5.73 +/- 0.37 eV) while the computed dissociation energy of CmO (7.1 eV) agrees well with the experimental value (7.5 eV). The computed ionization energy of AmO (6.3 eV) is in good agreement with the current experimental value (5.9 +/- 0.2 eV).
Kovács
Attila
A
Materials Structure and Modeling Research Group of the Hungarian Academy of Sciences, Budapest University of Technology and Economics, H-1111, Budapest, Szt. Gellért tér 4, Hungary. akovacs@mail.bme.hu
Konings
Rudy J M
RJ
Raab
Juraj
J
Gagliardi
Laura
L