摘要 : The potential energy curve of the ground electronic state of BeO and those of the lowest electronic states of the BeO+ cation are computed using the CASSCF/MRCI methods and a large basis set. For the cation, the spin-orbit couplin... 展开 The potential energy curve of the ground electronic state of BeO and those of the lowest electronic states of the BeO+ cation are computed using the CASSCF/MRCI methods and a large basis set. For the cation, the spin-orbit coupling and the transition momentum integrals are also evaluated. These data are used later to deduce an accurate set of spectroscopic constants and to investigate the spin-orbit-induced predissociation of the lowest electronic excited states of BeO+. Our calculations show that the high-rovibrational levels of the BeO+ (1(2)Sigma(+)) electronic state exhibit rapid predissociation processes forming Be+(S-2) + O(P-3). Our curves are also used for predicting the single ionization spectrum of BeO. 收起