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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (9): 841-845. 上一篇    下一篇

研究论文

惰性元素化合物相对论效应的研究 I. 相对论效应的计算

杜奇石;刘朝萌   

  1. 陕西师范大学化学系;西北大学化学系
  • 发布日期:1990-09-15

A study on relativistic effect of rare gas compounds I. calculation of relativistic effect

DU QISHI;LIU ZHAOMENG   

  • Published:1990-09-15

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分子形成中的相对论效应定义。用相对论电荷迭代EHT程序ITEREX计算了惰性元素氟化物XeF2, XeF4, XeF6, KrF2和RnF2的相对论效应, 分别为-72.91,是-160.34,-281.82, -25.44和-220.7kJ·mol^-^1。惰性元素化合物的相对论效应都是负值, 使分子趋于稳定。还计算了IF和CsF的相对论效应, 分别是10.68和17.42kJ·mol6-^1, 均为正值, 使分子能量升高, 证实了相对论效应在惰性元素化合物中的重要作用。

关键词: 计算方法, 氟化物, 铯化合物, 碳化合物, 相对论性效应, 稀有气体化合物

Series of rare gas fluorides XeF2, XeF4, XeF6, KrF2, and RnF2 have been calculated by means of relativistic charge-consistent extended Hueckel program ITEREX. These relativistic effects are -72.91, -160.34, -281.82, -25.44, and -220.7 kJ.mol-1 resp.; they are all neg. and make the mols. stable. The relativistic effects of mols. IF and CsF are 10.68 and 5.416 kJ.mol-1, which make the mol. energies increase. The results of these calcns. prove that the relativistic effect plays an important role in bonding of rare gas compounds

Key words: COMPUTATIONAL METHOD, FLUORIDE, CESIUM COMPOUNDS, CARBON COMPOUNDS, RELATIVISTIC EFFECTS, RARE GAS COMPOUND

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