title: Theoretical study of sum-frequency vibrational spectroscopy on limonene surface.
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.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Ren-Hui
authors.initials: RH
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei, Anhui 230032, People's Republic of China.
authors.forename: Wen-Mei
authors.initials: WM
authors.lastname: Wei
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Hao
authors.initials: H
authors.lastname: Liu
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Yuan-Yuan
authors.initials: YY
authors.lastname: Jing
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Bo-Yang
authors.initials: BY
authors.lastname: Wang
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Shi
mesh_terms: D000465:Algorithms; D053138:Cyclohexenes / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D000077222:Limonene; D056004:Molecular Dynamics Simulation; D013057:Spectrum Analysis; D013499:Surface Properties; D013729:Terpenes / Q000737:chemistry*; D014732:Vibration
chemical_list: D053138:Cyclohexenes; D005740:Gases; D013729:Terpenes; D000077222:Limonene