Attila Kovács, Rudy J. M. Konings, Juraj Raab and Laura Gagliardi

A theoretical study of AmO_n and CmO_n (n = 1, 2)

Physical Chemistry Chemical Physics, 10 (2008) 1114-1118

Americium and curium oxides AmO_n and CmO_n (n = 1, 2) were studied using state-of-the-art multiconfigurational relativistic quantum chemical methods. Spectroscopic properties for the ground 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).

Characteristic molecular orbitals of AmO₂