期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 31, 页码 6356-6362出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c06307
关键词
-
资金
- National Science Foundation [CHE-1665322, PAA-0003.49]
Femtosecond stimulated Raman spectroscopy (FSRS) is an ultrafast pump-probe technique designed to elucidate excited-state molecular dynamics by means of vibrational spectroscopy. We present a first-principles protocol for the simulation of FSRS that integrates ab initio molecular dynamics with computational resonance Raman spectroscopy. Theoretical calculations can monitor the time-dependent evolution of specific vibrational modes and thus provide insight into the nature of the motion responsible for the experimental FSRS signal, and we apply this technique to study quaterthiophene derivatives. The S-1 state of two different quaterthiophene derivatives relaxes via inphase and out-of-phase stretching modes whose frequencies are coupled to the dihedral backbone angle, such that the spectral evolution reflects the excited-state relaxation toward a planar conformation. The simulated spectra aid in confirming the experimental assignment of the vibrational modes that are probed in the existing FSRS experiments on quaterthiophenes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据