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首页> 外文期刊>Quimica nova >Theoretical study of the electronic structure and the laser induced dynamics of the HCl molecule [Estudo teórico da estrutura eletr?nica e da dinamica induzida por lasers da molécula de HCL]
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Theoretical study of the electronic structure and the laser induced dynamics of the HCl molecule [Estudo teórico da estrutura eletr?nica e da dinamica induzida por lasers da molécula de HCL]

机译：HCl分子的电子结构和激光诱导动力学的理论研究[HCL分子的电子结构和激光诱导动力学的理论研究]

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摘要

Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formalism. The quantum control model for population dynamics of the vibrational levels, based on pi-pulse theory, is applied. The results demonstrate that wavepackets with specific composition can be built with short infrared laser pulses and provide the basis for studies of H + HCl collision dynamics with infrared laser excitation.
机译：计算出HCl分子的势能和偶极矩曲线。计算是在不同的理论水平（DFT，MRCI）下进行的。报告了光谱性质并将其与实验数据进行比较，以验证理论方法。使用波包形式主义来模拟红外辐射与HCl的相互作用。应用了基于π脉冲理论的振动能级动力学的量子控制模型。结果表明，特定组成的波包可以用短的红外激光脉冲构建，并为研究红外激光激发的H + HCl碰撞动力学提供基础。

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