Brehm Martin, Thomas Martin
Institut für Chemie - Theoretische Chemie , Martin-Luther-Universität Halle-Wittenberg , Von-Danckelmann-Platz 4 , 06120 Halle (Saale) , Germany.
J Chem Theory Comput. 2019 Jul 9;15(7):3901-3905. doi: 10.1021/acs.jctc.9b00512. Epub 2019 Jun 27.
We present our novel approach for computing resonance Raman (RR) spectra of periodic bulk phase systems from ab initio molecular dynamics, including solvent influence and some anharmonic effects. Based on real-time time-dependent density functional theory, we obtain the RR spectra for all laser wavelengths in one pass. We compute the RR spectrum of uracil in aqueous solution, which is in good agreement with experiment. This is the first simulation of a bulk phase RR spectrum.
我们展示了一种新颖的方法，可从从头算分子动力学计算周期性体相系统的共振拉曼（RR）光谱，包括溶剂影响和一些非谐效应。基于实时含时密度泛函理论，我们一次就能获得所有激光波长下的RR光谱。我们计算了尿嘧啶在水溶液中的RR光谱，其与实验结果吻合良好。这是首次对体相RR光谱进行的模拟。
