烯3(C_(10)H_(16))Raman光谱的量化计算研究

烯３（Ｃ１０Ｈ１６）Ｒａｍａｎ光谱的量化计算研究赵永年（吉林大学超硬材料国家重点实验室吉林大学超分子结构与光谱开放实验室）ＡＱｕａｎｔｕｍＣｈｅｍｉｓｔｒｙＣａｌｃｕｌａｔｉｏｎＳｔｕｄｙｏｆｔｈｅＲａｍａｎＳｐｅｃｔｒｕｍｏｆＣａｒ┐３┐ｅｎｅ（Ｃ...

A Quantum Chemistry Calculation Study of the Raman Spectrum of Car 3 ene(C 10 H 16 )

Abstract The optimal geometry and Raman spectra were obtianed by quantum chemistry HF calculation using the Gaussian 92 program with STO 3G,3 21G,4 21G,and 6 31G basis sets and also by the semi empircal method with AMI, MANDO and MINDO/3 in the AMPAC software. The calculation results show that there is only one kind of molecular conformation instead of the expected two. Comparing experimental with calculation results, it was found that the calculated frequencies of the stretching vibration are about 9% larger than the experimental values and the calculated frequencies of C H bending are about 10% larger than experimental result.