화학공학소재연구정보센터
Chemical Physics Letters, Vol.471, No.4-6, 198-201, 2009
A theoretical study of the BO2+ dication
Potential energy curves for twelve low-lying electronic states of the BO2+ dication have been calculated using internally contracted multireference MRCI, MRCI+Q and ACPF methods and the coupled-cluster RCCSD(T) approach. Spectroscopic constants and transition energies of BO2+ have been determined and the double ionization energy of BO has been estimated. The spin-orbit induced predissociation from the lowest vibrational levels of the electronic ground state of BO2+ has been predicted to be the most efficient decay route of the dication. (C) 2009 Elsevier B. V. All rights reserved.