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| - Theoretical Study of the Electronic Spectrum and ESR of the CH2OH Radical
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| - The structure of the CH2OH radical was optimized at the UHF, UB3LYP, and MP2 levels. The calculatedionization potential was very close to the experimental one. The transition dipole moments from the groundstate to the first four lowest excited states were calculated with and without Cs symmetry using themultireference single and double configuration interaction method (MRSD). The first four lowest excitedstates were also optimized with the single excitation configuration interaction method (CIS). The adiabaticexcitation energies and transition dipole moments for vertical emission were calculated at the same level.None of these calculations lead to the assignment of the first excited Rydberg p state as 2A‘ ‘(3pz) as suggestedin a recent paper (Chem. Phys. Lett. 318, 393, 2000). Some results of multireference perturbation theory arealso presented. The isotropic hyperfine parameters calculated with MRSD were in good agreement with theexperimental values.
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