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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Si-O bonded interactions in silicate crystals and molecules: A comparison
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Si-O bonded interactions in silicate crystals and molecules: A comparison

机译：硅酸盐晶体和分子中的Si-O键相互作用：比较

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摘要

Bond critical point, local kinetic energy density, G(r(c)), and local potential energy density, V( rc), properties of the electron density distributions, rho(r), calculated for silicates such as quartz and gas-phase molecules such as disiloxane are similar, indicating that the forces that govern the Si-O bonded interactions in silica are short-ranged and molecular-like. Using the G(r(c))/rho(r(c)) ratio as a measure of bond character, the ratio increases as the Si-O bond length, the local electronic energy density, H(r(c)) G(r(c)) + V(r(c)), and the coordination number of the Si atom decrease and as the accumulation of the electron density at the bond critical point, rho(r(c)), and the Laplacian, del(2)rho(r(c)), increase. The G(r(c))/rho(r(c)) and H(r(c))/rho(r(c)) ratios categorize the bonded interaction as observed for other second row atom M-O bonds into discrete categories with the covalent character of each of the M-O bonds increasing with the H(r(c))/rho(r(c)) ratio. The character of the bond is examined in terms of the large net atomic charges conferred on the Si atoms comprising disiloxane, stishovite, quartz, and forsterite and the domains of localized electron density along the Si-O bond vectors and on the reflex side of the Si-O-Si angle together with the close similarity of the Si-O bonded interactions observed for a variety of hydroxyacid silicate molecules and a large number of silicate crystals. The bond critical point and local energy density properties of the electron density distribution indicate that the bond is an intermediate interaction between Al-O and P-O bonded interactions rather than being a closed-shell or a shared interaction.
机译：对于硅酸盐（如石英和气相）计算的键临界点，局部动能密度G（r（c））和局部势能密度V（rc），电子密度分布的特性rho（r）分子（例如二硅氧烷）相似，表明控制二氧化硅中Si-O键相互作用的力是短距离的且类似于分子。使用G（r（c））/ rho（r（c））之比作为键合特性的度量，该比例随Si-O键长，局部电子能量密度H（r（c））G的增加而增加（r（c））+ V（r（c）），Si原子的配位数减少，并且随着电子密度在键临界点rho（r（c））和拉普拉斯算子上的积累， del（2）rho（r（c）），增加。 G（r（c））/ rho（r（c））和H（r（c））/ rho（r（c））之比将键合相互作用分为对其他第二行原子MO键观察到的离散类别，其中每个MO键的共价特性随H（r（c））/ rho（r（c））比的增加而增加。通过赋予包含二硅氧烷，辉石，石英和镁橄榄石的Si原子较大的净原子电荷，以及沿Si-O键矢量和反射侧的局部电子密度域，检查键的特性。观察到各种羟基酸硅酸盐分子和大量硅酸盐晶体的Si-O-Si角以及Si-O键相互作用的紧密相似性。电子密度分布的键临界点和局部能量密度性质表明，该键是Al-O和P-O键相互作用之间的中间相互作用，而不是闭合壳或共享相互作用。

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