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

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journal contribution
posted on 2023-06-09, 09:09 authored by Anthony J McCaffery
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.

History

Publication status

  • Published

File Version

  • Published version

Journal

The Journal of Chemical Physics

ISSN

0021-9606

Publisher

AIP Publishing

Issue

19

Volume

144

Page range

194304

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2017-12-04

First Open Access (FOA) Date

2017-12-04

First Compliant Deposit (FCD) Date

2017-12-03

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