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Computer Assisted Assignments of Rotationally Resolved Molecular Spectra
Ling Wu1,2,3, Li-juan Zheng1, Xiao-hua Yang1, Yu Liu1, Yang-qin Chen*1
1.Key Laboratory of Optical and Magnetic Resonance Spectroscopy, Ministry of Education, and Department of Physics, East China Normal University, Shanghai 200062, China;2.School of Science,Hangzhou Dianzi University, Hangzhou 310018, China;3.School of Science,Ha
Abstract:
A graphically oriented interactive program for assignments of rotationally resolved molecular spectra has been devised. The program functions by grouping spectral lines in term of the second difference principle,and graphing spectral intensity versus frequency in a bar graph of the selected groups, distinguished by color and/or line-type. This allows for easy detection of regular patterns buried in the observed spectrum.Furthermore, it includes a Loomis-Wood view for assisting in spectral assignments. As an example, the program was applied in assigning the molecular spectrum of the production in the discharge of PCl3 buffered by helium gas, which may belong to several species. The results suggest that the program is highly efficient and quite useful in the assignment and the analysis of molecular spectra, especially those of symmetric top,slightly asymmetric top and linear molecules. The accuracy and efficiency of this program will likely ensure its wide application in the processing of molecular spectra.
Key words:  Assignment, Rotationally resolved, Molecular spectra, Computer assisted
FundProject:
分子振转光谱的计算机辅助标识
吴玲1,2,3, 郑利娟1, 杨晓华1, 刘煜1, 陈扬骎* 1
1.华东师范大学光谱学与波谱学教育部重点实验室,物理系,上海,200062;2.中国科学院武汉物理与数学研究所波谱与原子分子物理国家重点实验室,武汉,430071;3.中国科学院研究生院,北京,100049
摘要:
介绍一种计算机辅助分子光谱振转标识的交互式软件,它的主要功能是根据二次逐差原理自动将谱线分组,挑取各个支带;然后用图解的方式,以谱线频率和强度为坐标轴,将选取的各组谱线按不同的颜色或线形绘成柱状图,清晰地显示出隐藏在复杂分子光谱中的振转结构;而且,同时可以作出Loomis-Wood图辅助光谱振转标识.将本软件应用到由三氯化磷和氦气放电生成的包含多种分子的复杂光谱中,取得了满意的结果,有效地辅助了光谱的振转分析.该软件适用于对称陀螺分子和轻微不对称陀螺分子和线形分子的光谱分析.
关键词:  标识  振转光谱  计算机辅助
DOI:10.1360/cjcp2006.19(1).39.4
分类号: