Abstract
The structure of the first excited electronic states of indole has been calculated for the isolated state and aqueous solution. The vibrational spectra of isolated indole have been calculated by the DFT method in the harmonic and anharmonic approximations. The resonance Raman spectra of indole have been calculated quantum mechanically in the Herzberg-Teller approximation. The effect of hydrogen bonds on the structure and vibrational (Raman and resonance Raman) spectra of indole has been analyzed.
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Original Russian Text © G.N. Ten, T.G. Burova, K.V. Berezin, A.A. Yakovleva, M.N. Nurlygayanova, V.I. Baranov, 2012, published in Optika i Spektroskopiya, 2012, Vol. 113, No. 5, pp. 539–547.
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Ten, G.N., Burova, T.G., Berezin, K.V. et al. Theoretical analysis of the structure of excited electronic states, Raman, and resonance Raman spectra of indole in the isolated state and aqueous solution. Opt. Spectrosc. 113, 487–494 (2012). https://doi.org/10.1134/S0030400X12090160
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DOI: https://doi.org/10.1134/S0030400X12090160