Electrostatic potential in dehydrated sodium zeolite A from low-resolution x-ray diffraction data
Electrostatic potential in dehydrated sodium zeolite A from low-resolution x-ray diffraction data
复制标题
根据低分辨率 X 射线衍射数据计算脱水钠沸石 A 中的静电势
DOI：
10.1021/j100314a040
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
H. Weber
中科院分区：
文献类型：
--
作者：
M. Spackman;H. Weber
脱水沸石钠的电子密度差和静电势。A已被映射使用傅里叶求和方法应用于有限分辨率的x射线数据先前发表。在Si-O和Al-O键中都观察到电子密度的增加。两个空腔的表面都有一个低电位值的浅槽。这个最小值和4环中心之间的电位差不超过0.3 e A/sup -1/（大约）。400 kJ mol/sup -1/)。
The difference electron density and the electrostatic potential in dehydrated sodium zeolite. A have been mapped by using Fourier summation methods applied to X-ray data of limited resolution published previously. Buildup of electron density is observed in both Si-O and Al-O bonds. A shallow trough of low potential value lines the surface of both cavities. The potential difference between this minimum and the center of the 4-ring does not amount to more than 0.3 e A/sup -1/ (approx. 400 kJ mol/sup -1/).