Si_3H_n(n=1～6)环式及桥式的电子结构计算

CYCLIC AND BRIDGED ELECTRONIC STRUCTURES OF Si3Hn(n=1～6)

选用B3LYP密度泛函理论方法,在全电子的双ζ加极化加弥散函数基组(DZP++)下,对Si3Hn(n=1～6)体系进行了系统的研究,获得了它们的基态结构是以三个硅原子形成的环为基本骨架,硅原子尽可能以四配位键接氢原子在环外或形成桥式结构.同时对它们在气相中可能的断裂途径作了预测.

The method (B3LYP) of density functional theory (DFT) has been employed for predicting the structures of Si_3H_n(n=1~6) molecules.The basis set used is of double-ζ plus polarization quality with additional s- and p-type diffuse functions,labeled as DZP++.Structures of ground states of Si_3H_n(n=1~6) are obtained.Cyclic frameworks of the structures are based on three silicon atoms,inclining to be tetra-coordinate,and hydrogen atoms are attached to these silicon atoms either staying outside the ring or forming bridges with them.Simultaneously,possible pathways of dissociation of these molecules in gas phase are predicted.