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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Laser-Driven Isomerization of HCN - HNC: The Importance of Rotational Excitation
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Laser-Driven Isomerization of HCN - HNC: The Importance of Rotational Excitation

机译：HCN的激光驱动异构化-> HNC：旋转激励的重要性

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摘要

We report a time-dependent quantum wave packet theory, which is employed to interpret the isomerization dynamics of HCN molecules induced by an intense picosecond infrared laser field. Considering the molecular rotational degrees of the freedom, the wave functions are expanded in terms of molecular rotational bases. Our full-dimensional quantum model includes the full Coriolis coupling in the molecular kinetic energy Hamiltonian and dipole approximation in interaction terms. The numerical results show that the field-induced molecule rotational excitation plays an important role in the isomerization dynamical process. Some phenomena appear such as two-step two-photon absorption and highly oscillatory structure in rotational state distributions. The centrifugal sudden (CS) approximation calculation is also carried out and compared in this work; it is shown that the Coriolis couplings may lead to a significant decrease in the isomerization rate but highly enhanced molecular rotational excitation.
机译：我们报告了一种与时间有关的量子波包理论，该理论用于解释由皮秒级红外激光场引起的HCN分子的异构化动力学。考虑到自由度的分子旋转度，波函数根据分子旋转基数而扩展。我们的全尺寸量子模型包括分子动能哈密顿量的全科里奥利耦合和相互作用项下的偶极近似。数值结果表明，场致分子旋转激发在异构化动力学过程中起重要作用。出现一些现象，如两步两光子吸收和旋转状态分布中的高度振荡结构。这项工作还进行了离心突触（CS）近似计算，并进行了比较。结果表明，科里奥利偶合可导致异构化速率显着降低，但分子旋转激发高度增强。

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