A detailed theoretical investigation of anisole in the excited states (S1) with various water clusters was carried out. Apart from carrying out complete geometry optimizations of these complexes in the excited state, their vibrational frequencies were also evaluated. The accuracy of the theoretical results was verified by comparing the intermolecular vibrations, calculated for the S1 state, with those observed in the S1, by means of the R2PI spectra.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry