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利用变分过渡态理论的“直接动力学”方法对ＮＨ３分子和基态ＮＨ（Ｘ３∑）自由基的反应进行了理论研究；利用从头算计算得到反应体系的电子结构能和能量梯度等信息，计算了２００～２５００Ｋ温度范围该反应的速率常数和穿透系数，分析了影响隧道效应和反应速率常数的一些因素．结果表明，在低温情况下，变分对于此反应影响较大，隧道效应特别明显．计算得到的速率常数和实验值符合得很好．
The reaction between NH3 molecule and ground state NH (X3Σ) radical has been studied by the “direct kinetic” method of variational transition state theory. The electron structure energy and energy gradient of the reaction system have been calculated by ab initio calculation. A series of factors affecting the tunneling and reaction rate constants were analyzed for the rate constants and penetration coefficients of the reaction in the temperature range of 200 ~ 2500K. The results show that at low temperature, the variation has a great influence on this reaction, and the tunneling effect is particularly obvious. The calculated rate constant is in good agreement with the experimental data.