title: Ab initio study of low-lying electronic states of SnCl2+.
abstract: Complete active space self-consistent field (CASSCF), multireference configuration interaction (MRCI), and restricted-spin coupled-cluster singles-doubles with perturbative triples [RCCSD(T)] calculations have been carried out on low-lying doublet and quartet states of SnCl2+, employing basis sets of up to aug-cc-pV5Z quality. Effects of core correlation and off-diagonal spin-orbit interaction on computed vertical ionization energies were investigated. The best theoretical estimate of the adiabatic ionization energy (including zero-point vibrational energy correction) to the X2A1 state of SnCl2+ is 10.093+/-0.010 eV. The first photoelectron band of SnCl2 has also been simulated by employing RCCSD(T)/aug-cc-pV5Z potential energy functions and including Duschinsky rotation and anharmonicity.
authors.affiliation: Department of Building Services Engineering, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
authors.forename: Edmond P F
authors.initials: EP
authors.lastname: Lee
authors.forename: John M
authors.initials: JM
authors.lastname: Dyke
authors.forename: Wan-ki
authors.initials: WK
authors.lastname: Chow
authors.forename: Daniel K W
authors.initials: DK
authors.lastname: Mok
authors.forename: Foo-tim
authors.initials: FT
authors.lastname: Chau