Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

J Chem Phys. 2014 Mar 14;140(10):104702. doi: 10.1063/1.4867575.

Abstract

By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS) of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the ψ-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the δ-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the δ-function distribution should be used with caution when the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Cyclohexenes / chemistry*
  • Gases / chemistry
  • Limonene
  • Molecular Dynamics Simulation*
  • Spectrum Analysis*
  • Surface Properties
  • Terpenes / chemistry*
  • Vibration

Substances

  • Cyclohexenes
  • Gases
  • Terpenes
  • Limonene