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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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煤燃烧过程中hg与hf反应动力学的理论研究
, PP. 96-101
Keywords: 煤燃烧,hg,hf,量子化学计算,反应机理,温度,压力
Abstract:
应用量子化学的不同方法和基组计算了hg与hf反应体系中有关分子结构的几何参数和反应焓变,并与美国国家标准技术局(nist)中的热力学参数比较验证。结果表明,综合考虑时间及精度,以mp2/stevens基组的组合为最佳。以此为基础进行优化,得出hg与f反应各体系的几何构型,获得反应的微观方程。采用经典过渡态理论计算了298～1500k和0.001～3mpa范围内各反应的动力学参数。计算结果表明:相比hf对hg0反应的影响,hf更易与hgf反应;hg与f反应体系的反应速率均随温度、压力的升高而上升,相比温度,压力对反应速率的影响不明显。
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