Abstract
The properties of the ground and low-lying electronic excited states of OClO, OClO + and OClO − are studied employing symmetry-adapted-cluster (SAC)/symmetry-adapted-cluster configuration interaction (SAC-CI) method. The geometry of the ground state of OClO is optimized by SAC method using different basis sets and the reasonable geometry of the ground state of OClO is obtained by SAC/6-311++G (2d, 2p) level. The properties of nine low-lying electronic excited states of OClO, such as geometries, vertical excitation energies, adiabatic excitation energies, transition dipole moments and oscillation strengths, are studied at SAC-CI method. By SAC-CI/6-311++G (2d, 2p) level, the geometries of ten electronic states of OClO + are optimized and the adiabatic ionization potentials (AIP) and the vertical ionization potentials (VIP) of OClO + are calculated. The geometries of six electronic states of OClO − are optimized and the vertical detachment energies (VDE) and adiabatic detachment energies (ADE) of OClO − are obtained. Comparing with the available experimental and previous theoretical data, the SAC/SAC-CI/6-311++G (2d, 2p) results are reliable.
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