Molecular orbital composition and its effect on electron-impact ionization cross sections of molecules: A comparative study

• Published in: Physics of plasmas Vol. 25; no. 10
• Main Authors: Zhong, Linlin, Wang, Xiaohua, Rong, Mingzhe
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01.10.2018
• Subjects: Comparative studies; Composition effects; Dependence; Electron impact; Ionization; Ionization cross sections; Mathematical analysis; Methods; Molecular orbitals; Organic chemistry; Plasma physics; Quantum chemistry

The composition of molecular orbitals (MO) is the key parameter in the calculation of electron-impact ionization cross sections (Qion) of a molecule using the Deutsch-Märk method. There are a few theoretical approaches for determining the MO composition, such as Mulliken-like methods [including Mull...