Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfullystudied by using the symmetry-adapted-clusterconfiguration-interaction (SAC-CI) general-$R$ and SD-$R$ methodsand the basis set correlation-consistent polarized valencetriple-zeta (cc-pVTZ). The SAC-CI general-$R$ method reproduces theexperimental spectrum well for both the main peaks and the satellitepeaks of ionization spectrum of SOionization spectrum, satellitestate, equilibrium structure, ionization potentialProject supported by the NationalNatural Science Foundation of China (Grant No 10404030).3110, 3450EThe ionization spectrum of sulfur dioxide has been successfullystudied by using the symmetry-adapted-clusterconfiguration-interaction (SAC-CI) general-$R$ and SD-$R$ methodsand the basis set correlation-consistent polarized valencetriple-zeta (cc-pVTZ). The SAC-CI general-$R$ method reproduces theexperimental spectrum well for both the main peaks and the satellitepeaks of ionization spectrum of SOionization spectrum, satellitestate, equilibrium structure, ionization potentialProject supported by the NationalNatural Science Foundation of China (Grant No 10404030).3110, 3450EThe ionization spectrum of sulfur dioxide has been successfullystudied by using the symmetry-adapted-clusterconfiguration-interaction (SAC-CI) general-$R$ and SD-$R$ methodsand the basis set correlation-consistent polarized valencetriple-zeta (cc-pVTZ). The SAC-CI general-$R$ method reproduces theexperimental spectrum well for both the main peaks and the satellitepeaks of ionization spectrum of SOionization spectrum, satellitestate, equilibrium structure, ionization potentialProject supported by the NationalNatural Science Foundation of China (Grant No 10404030).3110, 3450EThe ionization spectrum of sulfur dioxide has been successfullystudied by using the symmetry-adapted-clusterconfiguration-interaction (SAC-CI) general-$R$ and SD-$R$ methodsand the basis set correlation-consistent polarized valencetriple-zeta (cc-pVTZ). The SAC-CI general-$R$ method reproduces theexperimental spectrum well for both the main peaks and the satellitepeaks of ionization spectrum of SO$_{2}$. The sequence of ionicstates corresponding to main peaks of SO$_{2}$ has beenre-determined according to the SAC-CI conclusions and it isreordered as ${tilde {X}}{ }^{rm 2}{A}_1 $, ${tilde {A}}^{rm2}{B}_{rm 2} $, ${tilde {B}}{ }^{rm 2}{A}_{rm 2} $, ${tilde{C}}^{rm 2}{B}_{rm 1} $, ${tilde {D}}{ }^{rm 2}{A}_{rm 1} $,${tilde {E}}^{rm 2}{B}_{rm 2} $ and ${tilde {F}}^{rm 2}{A}_1 $.Besides, the equilibrium structures and adiabatic ionizationpotentials (AIPs) of ionic states of main peaks of SO$_{2}$ arecalculated by using the SAC-CI SD-$R$ method.