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用变分过渡态理论对CH3SiH3与H的抽提反应进行了理论研究；利用从头算计算了反应体系的构型、振动频率和能量等信息；计算了温度在298～1700K内反应的速率常数和穿透系数。结果表明，在室温下，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。
用变分过渡态理论研究CH3SiH3+H→CH3SiH2+H2反应动力学
【摘 要】
：
用变分过渡态理论对CH3SiH3与H的抽提反应进行了理论研究；利用从头算计算了反应体系的构型、振动频率和能量等信息；计算了温度在298～1700K内反应的速率常数和穿透系数。结果表明
【机 构】
：
山东大学化学学院,School of Chemistry
【出 处】
：
化学物理学报
【发表日期】
：
2004年期
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