沸石结构和29Si核磁共振化学位移的从头算预测。
Ab initio predictions of zeolite structures and 29Si NMR chemical shifts.
作者信息
Bussemer B, Schröder K P, Sauer J
机构信息
Max-Planck-Gesellschaft, Arbeitsgruppe Quantenchemie an der Humboldt-Universität, Berlin, Germany.
出版信息
Solid State Nucl Magn Reson. 1997 Dec;9(2-4):155-64. doi: 10.1016/s0926-2040(97)00055-6.
A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of alpha-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed 29Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated 29Si NMR spectra.
一种基于从头算数据参数化的近期壳层模型势被用于预测沸石MFI、MEI、MTW、TON、FAU以及α-石英的全硅结构。在每个位点周围定义簇模型，并通过从头算技术（GIAO-HF）计算29Si NMR屏蔽常数。发现与观测到的29Si NMR化学位移有良好的一致性。与针对观测结构计算的位移进行了比较。当根据计算的29Si NMR光谱的质量来判断时，从头算壳层模型势预测的结构与观测到的结构一样准确。
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