拉曼光活性(ROA)经典理论模型研究

A Classical Theory for the Raman Optical Activity

拉曼光活性（ＲＯＡ）经典理论模型研究马树国吴国祯（清华大学物理系北京１０００８４）ＡＣｌａｓｉｃａｌＴｈｅｏｒｙｆｏｒｔｈｅＲａｍａｎＯｐｔｉｃａｌＡｃｔｉｖｉｔｙＭａＳｈｕｇｕｏ，ＷｕＧｕｏｚｈｅｎ（ＤｅｐａｒｔｍｅｎｔｏｆＰｈｙｓｉｃｓ，Ｔｓｉｎ...

Abstract A classical theory for the Raman optical activity is proposed based on a picture that for a normal mode, atoms of a molecule with partial residual charges act as oscillating dipoles around their equilibrium positions, hence, inducing magnetic field on the other atoms(dipoles), reciprocally. The resulting electromagnetic coupling at all atoms of the molecule contributes to the optical activity. Despite its crude approximation, this model produces results that are of quality comparable to the complicated quantum chemical calculation, as far as the sign of the circular intensitty difference for the Raman optical activity is concerned. Experimental data or results of other quantum chemical calculations of methyloxirane, trans 2,3 dimethyloxirane, α pinene, β pinene, hydrogen and deuterium peroxides are employed for comparison with those by the proposed classical model.