【摘要】 利用G98及GAMESS从头计算程序的RHF 6 31 方法 ,对 β 榄香烯的全部振动基频作了计算 ,并与实测红外光谱做了对比 ,归属了它们的振动模式 ,讨论了它们的特征基频 ,并对理论计算的振动频率进行了标度校正。更多还原

【Abstract】 In this study,ab initio calculation of vibration spectrum of β -elemene has been performed at RHF/6-31G  level.Comparsion with the experimental results,we succeed in assignment of normal modes of the fundamental frequency of the molecule.We have also discussed the characteristic vibrations,and scaled theoretical frequencies empirically.更多还原