Abinitio方法研究2，4－二甲基－1，3－戊二烯稳定构象的拉曼光谱

Ab Initio Study of The Vibrational Spectra of 2，4-Dimethy1－1，3－pentadiene

Ａｂｉｎｉｔｉｏ方法研究２，４－二甲基－１，３－戊二烯稳定构象的拉曼光谱赵冰，赵永年，陶艳春，吴梦月，李学奎（吉林大学分子光谱与分子结构开放实验室）（吉林大学超硬材料国家重点实验室）（吉林大学理论化学计算国家重点实验室长春１３００２３）ＡｂＩｎｉｔｉ...

Abstract Conformers and vibrational frequencies of 2，4-dimethy1－1，3－pen－tadiene have been studied by ab initio molecular orbital calculations using dif。Ierent basis set． It has been found that s-trans and s-cis are stable conformers.the s-trans is more stable one. The calculated vibrational frequencies are ana-lvzed and compared with the experimental spectra.