Ab initio study of low-lying electronic states of SnCl2+.
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.
Lee
Edmond P F
EP
Department of Building Services Engineering, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Dyke
John M
JM
Chow
Wan-ki
WK
Mok
Daniel K W
DK
Chau
Foo-tim
FT