https://www.selleckchem.com/pr....oducts/gsk923295.htm
We present the results of quantum wave packet calculations performed to analyze the experimental transition-state spectra for the OH + H2O and OD + D2O reactions based on photodetachment of the H3O2- and D3O2- anions. We used a reduced-dimensionality model in which four normal-mode coordinates were considered for the neutral transition state. High-level ab initio potential energy surfaces were used for both the neutral and anionic states. The calculated spectra were found to be in reasonable agreement with the experimental spectra. Th
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