Potential ene rgy curve s of the ۳ Σ+ and ۱Δ states of the HCl ۲+ dication

The HCl ۲+ dication has been stu died both experimentally and theoretically, but only some of these studies have vibrational r esolution. The potential energy curves of this dication ha ve been calculated by multi-refere nce config uration interaction (MR CI) metho d to find t he supported vibrational levels of some me tastable el ectronic states [۱,۲]. Spectroscopic constants of some e lectronic states of HCl ۲+ dication have been obtained by polynomial fitting of MRCI potential energy curves [ ۱,۳]. In an Auger spectroscopic study of H Cl molecule , some of it s vibronic levels could be assigned [۴]. Also d ouble phot oionization of HCl stud ied by thres hold photoe lectrons coincidence (T PEsCO) m ethod, has r evealed pea ks corresponding to th e vibronic l evels of dication [۵]. The DFT me thods have been appli ed successf ully for investigation o f a large n umber of molecules. The well-kn own B۳LY P function al has kept its fame beyond lots o f newly designed functional, among which t he HSE۰۶ is chosen in this pape r based on its previous use for some diatomics and its appropri ate range of application [۶]. In th e present study, abilities of these two density function als in the prediction of potential energy curves and the corresponding spectroscopic character istics have been evalua ted by comparison to a vailable ex perimental d ata. Also t he effect of the prese nce of gho st atom an d its positi on on the calculated c onstants an d vibrational level energies of the first singlet and triplet states of the HCl ۲ dica tion has be en investigated.

کلیدواژه ها:

Dication ، HCl۲+ ، Potential energy curve ، Gh ost atom ، Spectroscopic constants