Correlated vibration-solvent and Duschinsky effects on optical spectroscopy

• URL: http://arxiv.org/abs/2503.06876v1
• Date: Mon, 10 Mar 2025 02:58:53 GMT
• Title: Correlated vibration-solvent and Duschinsky effects on optical spectroscopy
• Authors: Zi-Fan Zhu, Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan,
• Abstract summary: This workstudies the correlated Duschinsky and solvent effects on the optical spectra using the extended dissipaton-equation-of-motion (ext-DEOM) approach.<n>As an accurate description of solvated molecular systems, the results demonstrate how the above factors affect the position and shape of spectral bands.
• Score: 9.632520418947305
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Understanding the role of vibrations in optical spectroscopies is essential for the precise interpretation of spectroscopic behavior, especially in systems with complex solvation effects. This workstudies the correlated Duschinsky and solvent effects on the optical spectra using the extended dissipaton-equation-of-motion (ext-DEOM) approach, which is an exact and non-Markovian, nonperturbative approach for nonlinear environmental couplings. In the paper, the environment (bath) is composed of the solvent and intramolecular vibrational modes whose Duschinsky rotations constitute the quardratic couplings to the electronic states. To apply the ext-DEOM, one key step is to obtain the bath coupling descriptors, which is elaborated. As an accurate description of solvated molecular systems, the simulating results demonstrate how the above factors affect the position and shape of spectral bands.

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