期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 16, 期 10, 页码 6007-6013出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00810
关键词
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资金
- Gaussian, Inc. (Wallingford, CT)
- MIUR [PRIN 2017YJMPZN_001]
We present a novel time-resolved vibrational analysis for studying photoinduced nuclear relaxation. Generalized modes velocities are defined from ab initio molecular dynamics and wavelet transformed, providing the time localization of vibrational signals in the electronic excited state. The photoexcited pyranine in aqueous solution is presented as a case study. The transient and sequential activation of the simulated vibrational signals is in good agreement with vibrational dynamics obtained from femtosecond stimulated Raman spectroscopy data.
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