摘要
报道了N－2－溴乙基咔唑的紫外光电子能谱（UPS），并用量子化学方法计算该化合物的电子结构，优选得到了适合含溴化合物UPS实验谱图解析RHF计算基组．利用计算结果解析了实验谱图，分析和说明了与实验电离能相对应的轨道特性．表明计算结果与实验值及谱带形状所提示的信息有很好的相符关系．
The Hel photoelectron spectrum of N-2-bromoethyl carbazole is reported in this paper. To assign the spectrum,the geometry of the title compound is optimized at RHF/6-31G level using Gaussian-94 program,and the electronic structure isstudied through ah initio SCF MO calculations with the different basis sets. The resultsof the calculation with the basis set modified(6-31G m) supply a resonable explaination for the assignment of the spectrum.
出处
《河北师范大学学报（自然科学版）》
CAS
1998年第3期362-366,共5页
Journal of Hebei Normal University：Natural Science
基金
河北省自然科学基金
