TIME-DEPENDENT QUANTUM DYNAMICS OF MOLECULAR PHOTOFRAGMENTATION PROCESSES
TIME-DEPENDENT QUANTUM DYNAMICS OF MOLECULAR PHOTOFRAGMENTATION PROCESSES
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DOI：
10.1039/ft9908601741
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发表时间：
1990-05-21
期刊：
影响因子：
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通讯作者：
MARSTON, CC
中科院分区：
文献类型：
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作者：
BALINTKURTI, GG;DIXON, RN;MARSTON, CC
简要回顾了分子光解过程的时间相关量子力学描述。提出了一种新的易于实现的方法，用于计算部分横截面以产生特定的碎片量子态。明确证明了使用这些与时间相关的量子力学方法计算的部分横截面与使用标准与时间无关的量子理论计算的部分横截面的等效性。给出了使用具有与 H2S 分子相对应的物理参数的系统的模型势能表面的示例计算。通过明确显示该模型系统的单个时间相关计算如何产生所有光子能量的部分光解离截面，清楚地证明了该方法的强大功能。我们还指出现代并行计算技术与此类方法的适用性。
The time-dependent quantum-mechanical description of molecular photodissociation processes is briefly reviewed. A new easily implementable method for the calculation of partial cross-sections to produce specific fragment quantum states is presented. The equivalence of the partial cross-sections calculated using these time-dependent quantum-mechanical methods to those calculated using standard time-independent quantum theory is explicitly demonstrated. Sample calculations using a model potential-energy surface for a system having physical parameters corresponding to the H2S molecule are presented. The power of the method is clearly demonstrated by explicitly showing, for this model system, how a single time-dependent calculation yields the partial photodissociation cross-sections for all photon energies. We furthermore point out the suitability of modern parallel computing techniques in connection with such methods.