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Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (9): 841-845. Previous Articles Next Articles
Original Articles
杜奇石;刘朝萌
发布日期:
DU QISHI;LIU ZHAOMENG
Published:
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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
CLC Number:
O64
DU QISHI;LIU ZHAOMENG. A study on relativistic effect of rare gas compounds I. calculation of relativistic effect[J]. Acta Chimica Sinica, 1990, 48(9): 841-845.
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