Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex

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Abstract
The structures and properties of phenol and its complex were characterized at the Hartree–Fock (HF), the second-order Moller–Plesset perturbation theory (MP2), and complete active space self-consistent field (CASSCF) levels for the ground state (S0) and at the configuration interaction with single excitation (CIS) and CASSCF levels for the excited electronic state (S1). The intermolecular interaction has little influence on the structures of phenol and water. However, a significant change is found in the properties upon complex, and this has been discussed in detail. A comparison with the experimental findings shows that the present calculations provide a good description of the nature of phenol and its complex in S0 and S1.