基于从头算起近似方法的乙硫醇结构及振动光谱研究

The study of Ethanethiol Structure and Vibrational Spectra based on Ab Initio

硫醇作为偶联分子,可以与纳米棒更紧密地结合在一起,起到表面修饰的作用。本文以乙硫醇（ethanethiol）为例,首先利用Hartree-Fock（HF）方法,对乙硫醇分子的空间结构进行了优化;然后分别用MP2/6-31G和密度泛函理论（DFT）两种算法计算了它的拉曼光谱与红外光谱,给出光谱强度图;对比了两种算法的拉曼光谱图和其实验光谱图,结果显示了很好的一致性;给了乙硫醇分子中的各原子间键长,键角等空间结构参数;并对乙硫醇分子在250~3500cm-1区间的振动谱做了指认。上述工作将有助乙硫醇作为金纳米棒（GNRs）的表面活性剂的研究。

Ethanethiol is a coupling momecule,can mombine gold nanorods more closely for surface modification.In this work,geometry structure was optimized by Hartree-Fock（HF） method.Raman and infrared spectra was calculated based on MP2/6-31G sets and DFT/ 6-21G sets,then two theoretical Raman spectra were carefully compared with others experimental spectra,good agreements were obtained between the theoretical and experimental results.Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles.Vibrational modes were assigned to all bands between 250-3500cm-1 range.This work will benefit to the surface active material research of the ethanethiol base on gold nanorods.