Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion

作者：Todorov Petar D^*; Jenneskens Leonardus W; van Lenthe Joop H

来源：Journal of Chemical Physics, 2010, 132(3): 034504.

DOI：10.1063/1.3282331

• crystal symmetry
• density functional theory
• HF calculations
• infrared spectra
• organic compounds
• Raman spectra

The molecular geometry and the normal modes properties of coronene are investigated by means of DFT(B3LYP) and restricted/Hartree-Fock calculations utilizing basis sets of triple zeta+polarization quality. The interpretation of the infrared and Raman spectra of coronene, especially in solid state, is critically revised. The phantom bands in the solid state, previously not understood, are readily assigned after considering a minute out-of-plane molecular distortion from D-6h to C-2h.

• 出版日期2010-1-21