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硝酰自由基光电子能谱的理论研究 被引量：1

Theoretical investigation on the photoelectron spectra of the nitroxyl radical
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摘要 本文采用谐振子模型,考虑Duschinsky效应,推得计算三维Franck-Condon因子的代数表示,且应用于研究硝酰自由基的光电子能谱的强度分布及振动结构。对于HNO((?)~3A″)-HNO^-((?)~2A″)光脱附过程,通过Franck-Condon因子计算,得到光电子能谱的谱线相对强度,理论上计算的光电子能谱与实验观测到的光电子能谱达到较好的一致;另外,在光谱模拟过程中,通过迭代Franck-Condon分析,拟合实验能谱得到阴离子HNO^-自由基(?)~2A″电子态的几何结构:键长R(NO)是0.1335±0.0005 nm,键角∠(HN())是106.3±0.5°. A more general algebraic expression for the calculation of the three-dimensional Franck-Condon factors was derived straightforwardly between three-dimensional harmonic oscillators under the Duschinsky mixing effects. This new algebraic expression was applied to study the photoelectron spectra of the nitroxide radical. Franck-Condon analyses and spectral simulations were carried out on the HNO （a^-3 A″） -- HNO- （X^2 A″） photodetachment process. In addition, the equilibrium geometry parameters, R（NO） =0. 1335＋0. 0005 nm and ∠（HNO）=106.3±0.5° of the X^2A″ state of HNO- , are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
作者 马锦志 梁军 刘益桃 崔执凤
机构地区 安徽师范大学物理与电子信息学院
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2010年第6期1025-1029,共5页 Journal of Atomic and Molecular Physics
基金 国家自然科学基金(10674002) 安徽省教育厅自然科学基金重点项目(KJ2009A131) 安徽师范大学创新研究团体计划和博士研究基金(750706)
关键词 Franck—Condon因子 光谱模拟 光电子能谱 阴离子 Franck-Condon factor, spectral simulation, photoelectr on spectrum, anion
分类号 O561 [理学—原子与分子物理]
  • 相关文献

参考文献15

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共引文献9

同被引文献15

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原子与分子物理学报
2010年 第6期

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