氯化作用对正电子与碳氢化合物结合的影响：实验与理论
Effect of chlorination on positron binding to hydrocarbons: experiment and theory
摘要：
测量和计算的正电子结合能提出了一系列的碳氢化合物与多达六个碳原子（即，甲烷、乙炔、乙烯、乙烷、丙烷、丁烷和己烷）及其氯化对应物。实验和理论都证实了氯原子对正电子结合能有很大的影响，并且正电子结合能对氯原子的确切位置有很强的敏感性。实验结合能已获得通过测量正电子共振湮没使用陷阱为基础的正电子束。计算是使用先前开发的模型相关势方法[A. R. Swann和G. F. Gribakin，J. Chem. Phys. 149，244305（2018）]。讨论了分子极化率、偶极矩和几何形状的总体趋势。理论和实验之间有很好的一致性，除了氯化乙烯和氯化己烷。计算了束缚态的电子正电子湮没率。
英文摘要：
Measured and calculated positron binding energies are presented for a range of hydrocarbons with up to six carbon atoms (viz., methane, acetylene, ethylene, ethane, propane, butane, and hexane) and their chlorinated counterparts. Both experiment and theory confirm the large effect that the chlorine atoms have on the positron binding energy and the strong sensitivity of the binding energy to the exact position of the chlorine atoms. The experimental binding energies have been obtained by measuring positron resonant annihilation using a trap-based positron beam. The calculations are performed using the previously developed model-correlation-potential method [A. R. Swann and G. F. Gribakin, J. Chem. Phys. 149, 244305 (2018)]. The overall trends are discussed with regard to the molecular polarizability, dipole moment, and geometry. Good agreement between theory and experiment is found, with the exception of the chlorinated ethylenes and chlorinated hexane. Calculations of the electron-positron annihilation rate in the bound state are also presented.
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