Quantum state-resolved, bulk gas energetics: comparison of theory and experiment

McCaffery, Anthony J (2016) Quantum state-resolved, bulk gas energetics: comparison of theory and experiment. The Journal of Chemical Physics, 144 (19). p. 194304. ISSN 0021-9606

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Until very recently, the computational model of state-to-state energy transfer in large gas mixtures, introduced by the author and co-workers, has had little experimental data with which to assess the accuracy of its predictions. In a novel experiment, Alghazi, Liu, Dai and Shen (Chem. Phys. 448, 76 (2015)) followed the equilibration of highly vibrationally excited CsH(D) in baths of H2(D2) with simultaneous timeand quantum state-resolution. Modal temperatures of vibration, rotation and translation for CsH(D) were obtained and presented as a function of pump-probe delay time. Here the data from this study are used as a test of the accuracy of the computational method and, in addition, the consequent changes in bath gas modal temperatures, not obtainable in the experiment, are predicted. Despite large discrepancies between initial CsH(D) vibrational states in the experiment and those available using the computational model, the quality of agreement is sufficient to conclude that the model’s predictions constitute at least a very good representation of the overall equilibration that, for some measurements, is very accurate.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Subjects: Q Science > QD Chemistry > QD0450 Physical and theoretical chemistry
Depositing User: John Spencer
Date Deposited: 04 Dec 2017 13:55
Last Modified: 02 Jul 2019 15:51
URI: http://sro.sussex.ac.uk/id/eprint/71772

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