The vibrational properties of benzene on an ordered water ice surface

ABSTRACT We present a hybrid CCSD(T) + PBE-D3 approach to calculating the vibrational signatures for gas-phase benzene and adsorbed on an ordered water ice surface. compare results of our method against experimentally recorded spectra calculations performed using PBE-D3-only approaches (harmonic anharmonic). Calculations use proton XIh surface consisting 288 molecules, are compared experimental ASW show importance including into spectroscopic calculations, owing resulting differences in modes, frequencies, intensities transitions seen IR spectrum. The overall intensity pattern shifts from dominating ν11 band several high-intensity carriers spectrum benzene. When used benzene, presented here achieves RMSD active modes 21 cm−1, 72 cm−1 49 anharmonic harmonic approaches, respectively. Our model gaseous also best when experiment, with 24 55 31 To facilitate assignment, we generate provide correspondence graph between normal molecules. Finally, calculate frequency shifts, Δν, relative its highlight effects interactions bands evaluate suitability chosen dispersion-corrected density functional theory.