氢键配合物CO2…HF, CO2…HCl, SCO…HF和SCO…HCl的从头算SCF-MO研究

Alan Hinchliffe
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引用次数: 3

摘要

给出了标题分子的大尺度高斯轨道SCF-MO结果,包括几何优化。计算得到的氢键长度与实验结果吻合得很好,可以进行比较,复合体形成时电偶极矩的变化也是如此。用Mulliken居群指数讨论了电子分布在络合层中的变化,并给出了计算的氢键能。
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An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl

Large scale gaussian orbital SCF-MO results are given for the title molecules, including geometry optimization. The calculated hydrogen bond lengths agree well with experiment where comparison is possible, as do the changes in electric dipole moment on complex formation. The changes in electron distribution on complex formation are discussed in terms of Mulliken population indices, and calculated hydrogen bond energies are given.

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