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


A theoretical study of AmOn and CmOn (n = 1, 2)

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


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 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