Theoretical characterization of the ground- and excited-state structures and properties of indole-(H2O)(n) (n=1,2) complexes

The structures and properties of indole and its complexes in S-0 and S-1 we re 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 th e intermolecular interaction on the structures and properties of the comple xes was discussed in detail. A comparison is made between the results repor ted here and those from previous theoretical and experimental studies. (C) 1999 American Institute of Physics. [S0021-9606(99)30735-2].