Li Chun Ping, Li Xiao Jun, Yang Ju Cai
School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, 010051, China.
J Phys Chem A. 2006 Nov 2;110(43):12026-34. doi: 10.1021/jp064502w.
The molecular structures, electron affinities, and dissociation energies of the Si(5)H(n)/Si(5)H(n)(-) (n = 3-12) species have been calculated by means of three density functional theory (DFT) methods. The basis set used in this work is of double-zeta plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method independently. Three different types of the neutral-anion energy separations presented in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first Si-H dissociation energies for neutral Si(5)H(n) and its anion have also been reported.
通过三种密度泛函理论（DFT）方法计算了Si(5)H(n)/Si(5)H(n)(-)（n = 3 - 12）物种的分子结构、电子亲和能和解离能。本工作中使用的基组具有双ζ加极化质量，并带有额外的弥散s型和p型函数，记为DZP++。每种DFT方法都独立地对几何结构进行了完全优化。本工作中给出的三种不同类型的中性 - 阴离子能量间隔分别是绝热电子亲和能（EA(ad)）、垂直电子亲和能（EA(vert)）和垂直脱附能（VDE）。还报道了中性Si(5)H(n)及其阴离子的首个Si - H解离能。
