Vibrational dynamics of the OD stretch in an atomistic simulation of HDO in H2O

Journal of Molecular Liquids(2022)

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摘要
•A wavelet-based method was developed to obtain the frequency-frequency correlation functions (FFCFs) of OD in H2O.•Spectral diffusion observed in FFCFs can be primarily attributed to fluctuations in O-O distances.•Obtained OD bond length correlation decay of 1.73 ps, similar to experimental OD vibrational lifetimes from 1.45 ps−1.8 ps.•Simulated OD stretch energy correlation function consists of an exponential decay with a time constant of 1.13 ps.
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关键词
Molecular dynamics simulations,Frequency frequency correlation functions,HOD in H2O
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