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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformer-Resolved Quantum Dynamics Study of the Photodissociation of 3-Pyrroline
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Conformer-Resolved Quantum Dynamics Study of the Photodissociation of 3-Pyrroline

机译：3-吡咯啉光解离的二聚体分辨量子动力学研究

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摘要

A model Hamiltonian based on the vibronic coupling model is developed to describe the excited state dynamics of 3-pyrroline. With the use of the method of improved relaxation in conjunction with the MCTDH wavepacket propagation algorithm, vibrational eigenstates corresponding to both the axial and equatorial conformers of 3-pyrroline are calculated and subsequently used in a conformer-resolved study of the photodissociation of 3-pyrroline following excitation to its S-1(3s/pi sigma*) and S-2(3p(x)) states. In analogy with ammonia, the excited state dynamics of both conformers of 3-pyrroline are found to be dominated by the (quasi-) planarization of the molecule in its electronically excited states and predominantly diabatic behavior of dissociation mediated by a conical intersection between the S-1 and S-0 states.
机译：建立了基于振动耦合模型的哈密顿量模型来描述3-吡咯啉的激发态动力学。结合MCTDH波包传播算法，使用改进的弛豫方法，计算了与3-吡咯啉的轴向和赤道构象对应的振动本征态，随后将其用于3-吡咯啉光解离的构象拆分研究中激发到其S-1（3s / pi sigma *）和S-2（3p（x））状态。与氨类似，发现3-吡咯啉的两个构象异构体的激发态动力学主要受分子在其电子激发态下的（准）平面化作用和主要由S之间的圆锥形交点介导的解离的绝热行为影响-1和S-0状态。

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