非经验参量化的相对论EHT研究——含卤双原子分子的电子结构

The Study of Non-empirical Parametered Relativistic Extended Hückel Method——The Electronic Structures of Diatomic Molecules Containing Halogens

本文用非经验参量化的相对论推广的Huckel方法(REHT),系统研究了X_2,XX′,HX和InX(X,X′=F,Cl,Br,I)等17个分子的电子结构、按周期序列变化的成键趋向和轨道能级的移动等,给予了在非相对论图像中难以说明的一些实验现象以合理描述。

Using non-empirical parametered relativistic extended Huckel method,we investigated the elecronic structures and binding tendency of X_2, XX', HX and InX (X, X'F, Cl, Br, I), compared the orbital energies with PES by Koopman theorem,and interpreted the phenomena which could not be disoribed rationally in Shcrodinger framework.