Nuclear reactivity indices within regional density functional theory
Nuclear reactivity indices within regional density functional theory
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DOI：
10.1007/s00894-005-0248-7
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发表时间：
2005-09-01
影响因子：
2.2
通讯作者：
Tachibana, A
中科院分区：
文献类型：
--
作者：
Ordon, P;Tachibana, A
用核反应性指数求得了区域化学势值S_μ（R）。微扰公式使用孤立的分子片段的反应性指数的值。每个碎片内的参数（Δ N-R，{Δ Q（i）}（i <$R））的变化决定了化学反应后区域化学势的值。我们对一组化学反应进行了数值模拟，得到了HF + CO = HFCO，HCl + CO = HClCO，HF + SiO = HFSiO和HF + GeO = HFGeO过渡态的区域化学势（mu（ts）（R））和区域转移势（tau（ts）（R））.结果是合理和令人鼓舞的。这些指数的值显示了所研究的过渡态的可能反应方向。
Regional chemical potential valueS-mu (R) have been obtained with the use of nuclear reactivity indices. Perturbational formulae use values of reactivity indices of isolated molecular fragments. The changes of the parameters (Delta N-R,{Delta Q(i)}(i epsilon R)) within each fragment determine the value of the regional chemical potential after a chemical reaction. The computational scheme has been tested numerically along the chemical reaction path. We have studied a set of chemical reactions to obtain regional chemical potentials (mu(ts)(R)) and regional transfer potentials (tau(ts)(R)) for transition states of the following chemical reactions: HF + CO = HFCO, HCl + CO = HClCO, HF + SiO = HFSiO and HF + GeO = HFGeO. The results are reasonable and encouraging. Values of these indices show the possible reactivity directions of the transition states examined.