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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Combined multireference configuration interaction/molecular dynamics approach for calculating solvatochromic shifts: Application to the n(O)- pi* electronic transition of formaldehyde
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Combined multireference configuration interaction/molecular dynamics approach for calculating solvatochromic shifts: Application to the n(O)- pi* electronic transition of formaldehyde

机译：组合的多参考构型相互作用/分子动力学方法计算溶剂化变色：在甲醛的n（O）-> pi *电子跃迁中的应用

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摘要

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) -> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.
机译：在此描述了一种结合量子力学/分子力学的方法，用于考虑溶液中激发态的溶剂变色位移。量子力学溶质使用高水平多参考构型相互作用方法（MRCI）进行描述，而分子动力学用于获得溶质周围溶剂的结构。溶剂的静电作用以平均方式包含在溶质的量子描述中。该方法用于研究溶剂对水溶液中甲醛的n（O）-> pi *电子跃迁的影响。已经研究了溶质极化，基集和动力学相关性对溶剂变色位移和偶极矩的影响。

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