Theoretical characterization of the ground- and excited-state structures and properties of indole-(H_2O)_n (n = 1,2) complexes

摘要

The structures and properties of indole and its complexes in S_0 and S_1 were characterized with the Hartree-Fock (HF), configuration interaction with single excitation (CIS), and complete active space self-consistent field (CASSCF) methods, using the 3-21G and 6-31G~* basis sets. The influence of the intermolecular interaction on the structures and properties of the complexes was discussed in detail. A comparison is made between the results reported here and those from previous theoretical and experimental studies.