Abstract
The 1 2B 2, 1 2B 1, 1 2A 1, 1 2A 2, and 3 2A′ (2 2B 2) states of the CH 2 Cl 2 + ion were studied using the CASPT2 and CASSCF methods. For the first four states, adiabatic excitation energy ( T 0) calculations support the experimental energy ordering and the CASPT2 calculations produced accurate T 0 values. The CASSCF calculations produced a large imaginary frequency for 2 2B 2 and predicted a C s(3 2A′) minimum-energy structure. The CASPT2 calculations indicate that the 3 2A′ state is 0.22 eV lower in energy than 2 2B 2, and produced a T 0 value for 3 2A′ identical to the experimental value. We suggest that the third band in the PE spectrum is assigned to 3 2A′. Potential energy curves for Cl-loss dissociation from the 1 2B 2, 1 2B 1, 1 2A 1, and 1 2A 2 states were calculated at the CASPT2//CASSCF level.
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