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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: Solvation of the pentadieniminium cation in apolar media
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Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: Solvation of the pentadieniminium cation in apolar media

机译：混合从头算术量子力学/分子力学方法的非绝热激发态动力学：在非极性介质中戊二胺阳离子的溶剂化

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摘要

A new implementation of nonadiabatic excited-state dynamics using hybrid methods is presented. The current approach is aimed at the simulation of photoexcited molecules in solution. The chromophore is treated at the ab initio level, and its interaction with the solvent is approximated by point charges within the electrostatic embedding approach and by a Lennard-Jones potential for the nonbonded interactions. Multireference configuration interaction (MRCI) and multiconfiguration self-consistent field (MCSCF) methods can be used. The program implementation has been performed on the basis of the Columbus and Newton-X program systems. For example, the dynamics of penta-2,4-dien-1-iminium (PSB3) and 4-methyl-penta-2,4-dien-1-iminium cations (MePSB3) was investigated in gas phase and in n-hexane solution. The excited-state (S_1) lifetime and temporal evolution of geometrical parameters were computed. In the case of PSB3 the n-hexane results resemble closely the gas phase data. MePSB3, however, shows a distinct extension of lifetime due to steric hindering of the torsion around the central bond because of solute-solvent interactions.
机译：提出了一种使用混合方法的非绝热激发态动力学的新实现。当前的方法旨在模拟溶液中的光激发分子。发色团从头开始进行处理，其与溶剂的相互作用通过静电包埋方法中的点电荷和非键相互作用的Lennard-Jones势来近似。可以使用多引用配置交互（MRCI）和多配置自洽字段（MCSCF）方法。该程序的实现是基于哥伦布和牛顿X程序系统进行的。例如，在气相和正己烷中研究了戊2,4-二烯-1-亚胺（PSB3）和4-甲基-戊-2,4-二烯-1-亚胺阳离子（MePSB3）的动力学。解。计算了激发态（S_1）的寿命和几何参数的时间演化。在PSB3的情况下，正己烷的结果与气相数据非常相似。但是，由于溶质与溶剂的相互作用，MePSB3显着延长了寿命，这是由于空间阻碍了中心键周围的扭转而导致的。

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