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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ultrafast Charge Transfer and Structural Dynamics Following Outer-Valence Ionization of a Halogen-Bonded Dimer
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Ultrafast Charge Transfer and Structural Dynamics Following Outer-Valence Ionization of a Halogen-Bonded Dimer

机译：卤素键合二聚体外贵格电离后超快电荷转移和结构动力学

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摘要

We study the temporal evolution of the CH2O center dot center dot center dot ClF halogenbonded dimer following vertical ionization out of outer-valence molecular orbitals on a femtosecond time scale, employing mixed quantum-classical molecular dynamics simulations. The charge density pattern in the ground state that is suitable for the formation of the ground-state halogen bond can be changed upon ionization. Depending on the molecular orbital that gets ionized, the change in the charge density transiently strengthens or weakens the halogen bond through altering the electrostatic interaction. A transient increase in the halogen bond strength is observed if the ionization enhances the positive charge on the halogen atom provided that the electron donor site possesses some negative charge. The evolution of the system following ionization is driven by energetic stabilization through transferring the electronic charge from the halogen bond acceptor/electron donor (CH2O) to the halogen bond donor/electron acceptor (CIF). The charge transfer oscillations are at the same time governed by the covalent bond vibrations.
机译：我们研究了垂直电离除了在飞秒时刻度外的垂直电离之后CH2O中心点中心点中心点CLF卤素粘土二聚体的时间演变，采用混合量子古典分子动力学模拟。在电离时可以改变适合于形成地态卤素键的接地状态的电荷密度图案。取决于被电离的分子轨道，通过改变静电相互作用，电荷密度的变化瞬时增强或削弱卤素键。如果电离增强了卤素原子上的正电荷，则观察到卤素键强度的瞬时增加，因为电子给体位点具有一些负电荷。通过从卤素键受体/电子给体（CH2O）转移到卤素键供体/电子受体（CIF），通过能量稳定地推动电离后的系统的进化。电荷转移振荡同时由共价键振动控制。

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