Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 112, Issue 3, Pages 1204-1211Publisher
AMER INST PHYSICS
DOI: 10.1063/1.480673
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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 (S-0) and at the configuration interaction with single excitation (CIS) and CASSCF levels for the excited electronic state (S-1). 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 S-0 and S-1. (C) 2000 American Institute of Physics. [S0021-9606(00)30803-0].
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