氢氧化铁（III）与三价硼反应的从头算研究
A Theoretical Study on a Reaction of Iron(III) Hydroxide with Boron Trichloride by Ab Initio Calculation
摘要：
用量子化学从头计算方法研究了BCl3与Fe（OH）3的反应，作为BCl3气体中铁杂质反应的一个简单模型.我们还研究了与水的反应。研究发现，在生成HCl的过程中，生成了Fe（Cl）（OBCl 2）2（OHBCl 2）和Fe（Cl）2（OBCl 2）（OHBCl 2）等化合物，并揭示了它们的反应途径。在区域密度泛函理论（密度泛函理论）和Rigged QED（量子电动力学）的框架下，利用电子应力张量导出的相互作用能量密度，分析了这些路径的稳定机制.
英文摘要：
We investigate a reaction of boron trichloride (BCl3) with iron(III) hydroxide (Fe(OH)3) by ab initio quantum chemical calculation as a simple model for a reaction of iron impurities in BCl3 gas. We also examine a reaction with water. We find that compounds such as Fe(Cl)(OBCl2)2(OHBCl2) and Fe(Cl)2(OBCl2)(OHBCl2) are formed while producing HCl and reaction paths to them are revealed. We also analyze the stabilization mechanism of these paths using newly-developed interaction energy density derived from electronic stress tensor in the framework of the Regional DFT (Density Functional Theory) and Rigged QED (Quantum ElectroDynamics).
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