摘要
首次报道了 ２苯基喹喔啉和 ２，３二苯基喹喔啉的气相 Ｈｅ Ｉ紫外光电子能谱，借助 Ｇａｕｓｓ９４ 程序的 Ｒ Ｈ Ｆ／３２１ Ｇ 基组优化几何构型，并采用 Ｒ Ｈ Ｆ／６３１ Ｇ 基组进行 Ｓ Ｃ Ｆ 分子轨道计算，依 Ｋｏｏｐｍ ａｎ 定理和谱带的特点对它们的 Ｕ Ｐ Ｓ谱带给予指认，并通过对母体喹喔啉和两苯基取代分子电子结构的研究来寻找电离能变化的规律性．
Gas phase HeI photoelectron spectra(UPS) on 2 phenyl quinoxaline and 2,3 diphenyl quinoxaline are recorded for the first time.According to the configuration optimized at RHF/3 21G level,the SCF MO calculation on the two compounds are carried out at RHF/6 31G level.Photoelectron spectra are assigned by Koopman's theory correlating with the character of spectra bands,and the changing rules of ionization potentials( IP s) are found among quinoxaline and the two phenyl substituted quinoxaline through the studying of their electron structure.
出处
《河北师范大学学报（自然科学版）》
CAS
1999年第3期360-364,共5页
Journal of Hebei Normal University：Natural Science
基金
河北省自然科学基金
