【摘 要】
：
原子基元化学反应的量子动力学研究可以加深我们对化学反应的本质和规律的认识，进而为控制和利用化学反应奠定理论基础。由于多原子反应自由度较多，精确的理论模拟面临较大
【机 构】
：
中国科学院武汉物理与数学研究所 湖北省武汉市小洪山西30 号 430071
论文部分内容阅读
原子基元化学反应的量子动力学研究可以加深我们对化学反应的本质和规律的认识，进而为控制和利用化学反应奠定理论基础。由于多原子反应自由度较多，精确的理论模拟面临较大的挑战。我们使用初始态选定的量子含时波包方法研究了典型原子-分子反应H+NH3 和离子-分子反应H2O++H2/HD 的动力学行为，揭示了不同形式的能量(平动能、振动能和转动能)对反应效率的影响。
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