V. P. & R. P. T. P. Science College, Vallabh Vidyanagar 388120, Gujarat, India.
J Chem Phys. 2012 May 14;136(18):184308. doi: 10.1063/1.4711922.
Comprehensive study on electron impact for acetylene molecule is performed in terms of eigenphase diagram, electronic excitation cross sections as well as total cross section calculations from 1 eV to 5000 eV in this article. Computation of cross section over such a wide range of energy is reported for the first time. We have employed two distinct formalisms to derive cross sections in these impact energies. From 1 eV to ionization threshold of the target we have used the ab initio R-matrix method and then spherical complex optical potential method beyond that. At the crossing point of energy, both theories matched quite well and hence prove that they are consistent with each other. The results presented here expectedly give excellent agreement with other experimental values and theories available. The techniques employed here are well established and can be used to predict cross sections for other targets where data are scarce or not available. Also, this methodology may be integrated to online database such as Virtual Atomic and Molecular Data Centre to provide cross section data required by any user.
本文从本征位相图、电子激发截面以及从 1 eV 到 5000 eV 的总截面计算的角度对乙炔分子的电子碰撞进行了全面的研究。在这么宽的能量范围内计算截面尚属首次。我们使用了两种不同的形式在这些碰撞能量中推导出截面。从 1 eV 到目标的电离阈值，我们使用了从头算 R 矩阵方法，然后在那之后使用了球型复光学势方法。在能量的交点处，两种理论非常吻合，因此证明它们是相互一致的。这里给出的结果与其他可用的实验值和理论值吻合得很好。所采用的技术是成熟的，可以用于预测其他数据稀缺或不可用的靶标中的截面。此外，这种方法可以集成到虚拟原子和分子数据中心等在线数据库中，为任何用户提供所需的截面数据。
