engleski

Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals

Normal coordinate calculations for the ground electronic state (S0) of trans&#8211 ; ; ; ; stilbene were performed. Two different density functionals methods were used (B3LYP and B3PW91 with 6-31G* basis sets) in order to theoretically investigate how do functionals affect potential energy distribution of normal modes. Molecules were optimized within the C2 point group symmetry and subsequent calculations of IR and Raman vibrational spectra were carried out. Vibrational patterns of selected modes are compared and discussed

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