Theoretical study of sum-frequency vibrational spectroscopy on limonene surface.

The Journal of chemical physics

PubMedID: 24628191

Zheng RH, Wei WM, Liu H, Jing YY, Wang BY, Shi Q. Theoretical study of sum-frequency vibrational spectroscopy on limonene surface. J Chem Phys. 2014;140(10):104702.
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 ?-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the d-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 d-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.