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首页> 外文期刊>Annual Review of Physical Chemistry >Computational Photophysics in the Presence of an Environment
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Computational Photophysics in the Presence of an Environment

机译：在环境存在下的计算表格

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Most processes triggered by ultraviolet (UV) or visible (vis) light in nature take place in complex biological environments. The first step in these photophysical events is the excitation of the absorbing system or chromophore to an electronically excited state. Such an excitation can be monitored by the UV-vis absorption spectrum. Aprecise calculation of the UV-vis spectrum of a chromophore embedded in an environment is a challenging task that requires the consideration of several ingredients, besides an accurate electronic-structure method for the excited states. Two of the most important are an appropriate description of the interactions between the chromophore and the environment and accounting for the vibrational motion of the whole system. In this contribution, we review the most common theoretical methodologies to describe the environment (including quantum mechanics/continuum and quantum mechanics/molecular mechanics models) and to account for vibrational sampling (including Wigner sampling and molecular dynamics). Further, we illustrate in a series of examples how the lack of these ingredients can lead to a wrong interpretation of the electronic features behind the UV-vis absorption spectrum.
机译：大多数由紫外线（UV）或可见（Vis）光引发的过程在复杂的生物环境中发生。这些光物理事件中的第一步是将吸收系统或发色团的激发到电子激发状态。可以通过UV-Vis吸收光谱监测这种激发。在环境中嵌入的发色团的UV-Vis光谱的特定计算是一种具有挑战性的任务，需要考虑几种成分，除了激发态的准确的电子结构方法。其中两个最重要的是发色团与环境之间相互作用的适当描述，并占整个系统的振动运动。在这一贡献中，我们审查了描述环境（包括量子力学/连续体和量子力学/分子机械模型）的最常见的理论方法，并考虑了振动取样（包括Wigner采样和分子动力学）。此外，我们在一系列示例中说明了如何缺乏这些成分可以导致UV-Vis吸收光谱后面的电子特征的错误解释。

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