Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (9): 841-845. Previous Articles     Next Articles

Original Articles

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

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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