In this paper, high-level ab initio and density functional theory are used to theoretically investigate multi-channel radical reaction. The mechanism and kinemics of radical reaction are studied in our paper.
本文用高水平从头算方法研究了多通道自由基反应的机理和动力学，选取三个有代表性的气相分子反应体系进行了研究，通过对这三个体系的分析得到了一些有益的结论。
参考来源 - 自由基化学反应的机理和动力学研究In the paper, ab initio quantum chemical was used to studying the methylating of NA bases in detailed.
本文采用量子化学从头算方法重点研究了核酸碱基的甲基化情况。
参考来源 - DNA碱基甲基化机理的理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
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