硅酸盐中Si—O^br键与Si—O^ter键相对强度的量子化学研究

来源期刊：中南大学学报(自然科学版)1990年第4期

论文作者：高孝恢 尹周澜

文章页码：441 - 446

关键词：硅酸盐； 量子化学； 化学键/电子的局域性； 能量分割

Key words：silicates； quantum chemistry； chemical bonds/the location of electrons； the brokenup of energy

摘    要：用ab-initio法对硅氧烷及硅酸分子的研究指出,在硅酸盐中,由于电子的局域性,体系的总能量可以向结构单元或双中心分割:从而可以得到Si-O^br比Si-O^ter更稳定。用这些结果可以解释硅酸盐的许多性质

Abstract: Based on the investigation on siloxanes and silicic acids with ab-initio calcuiations,we come tothe conclusion that the total energy E_T in silicates can be broken up into the energies of building-up units or the bicentral energies of bonding atoms because of“the location of electrons”.As a consequence of that,we get the idea that Si—O^br bond is stronger than Si—O^ter bond.Theproperties of silicates can be explained by the above conclusions.