Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 10, Pages 6007-6013Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00810
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Funding
- Gaussian, Inc. (Wallingford, CT)
- MIUR [PRIN 2017YJMPZN_001]
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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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