Solvation of the excited states of chromophores in polarizable environment: Orbital relaxation versus polarization

Slipchenko L.V.

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Solvation of the excited states of chromophores in polarizable environment: Orbital relaxation versus polarization

机译：极化环境中生色团激发态的溶解：轨道弛豫与极化

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A hybrid quantum mechanics/molecular mechanics (QM/MM) method for the electronic excited states has been developed. The equation-of-motion coupled cluster with single and double excitations method (EOM-CCSD) is used for the QM region, while the effective fragment potential (EFP) method describes a MM part. The EFP method overcomes the most significant limitation of QM/MM by replacing empirical MM interactions and QM/MM coupling by parameter-free first-principles-based ones, while retaining the computational efficiency of QM/MM. The developed QM/MM scheme involves quantum-mechanical coupling of the electrostatic and polarization terms in the QM/MM Hamiltonian and allows accurate calculation of the electronic excited states of chromophores in various environments. Applications to the water complexes of formaldehyde and p-nitroaniline show that the orbital relaxation of the solute in the electric field of the solvent provides the majority of the solvatochromic effect, and the response of the polarizable environment to the density of the specific electronic state is much smaller in magnitude.

机译：已经开发出用于电子激发态的混合量子力学/分子力学（QM / MM）方法。 QM区域使用带有单激励和双激励的运动方程耦合簇（EOM-CCSD），而有效片段电势（EFP）方法描述了MM部分。 EFP方法通过用无参数的基于第一原理的经验性MM交互和QM / MM耦合来克服QM / MM的最大局限性，同时保留了QM / MM的计算效率。发达的QM / MM方案涉及QM / MM哈密顿量中静电和极化项的量子力学耦合，并允许在各种环境中精确计算生色团的电子激发态。在甲醛和对硝基苯胺的水络合物中的应用表明，溶质在溶剂电场中的轨道弛豫提供了大部分的溶剂致变色效应，可极化环境对特定电子态密度的响应为幅度要小得多。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第33期|共7页
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Slipchenko L.V.;
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1. Solvation of the excited states of chromophores in polarizable environment: Orbital relaxation versus polarization [J] . Slipchenko L.V. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第33期

机译：极化环境中生色团激发态的溶解：轨道弛豫与极化
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Solvation of the excited states of chromophores in polarizable environment: Orbital relaxation versus polarization

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