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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (4): 315-319.    下一篇

研究论文

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

戴树珊;马忠新   

  1. 云南大学化学系
  • 发布日期:1990-04-15

The study of non-empirical parametered relativistic extended Huckel method: The electronic structures of diatomic molecules containing halogens

DAI SHUSHAN;MA ZHONGXIN   

  • Published:1990-04-15

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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X2XX',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。

关键词: 卤化物, 计算方法, 分子轨道, 能级, 电子结构, 成键, 双原子分子, 氢化合物, 铟化合物, 休克尔分子轨道

The electronic structures and binding tendencies X2, XX', HX, and InX (X, X' = F, Cl, Br, I) were studied. The orbital energies are compared with photoelectron spectra calculated with the Koopmans theorem; the phenomena are interpreted, which could not be described rationally in the Schroedinger-equation framework.l

Key words: HALIDE, COMPUTATIONAL METHOD, MOLECULAR ORBIT, ENERGY LEVELS, ELECTRONIC STRUCTURE, BONDING, DIATOMIC MOLECULE, HYDROGEN COMPOUNDS, INDIUM COMPOUNDS, HUCKEL MOLECULAR ORBITAL

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