Rotational relaxation in molecular hydrogen and deuterium: Theory versus acoustic experiments
- Physics Department, Purdue University, West Lafayette, Indiana 47907 (United States)
An explicit formulation of the rotational relaxation time in terms of state-to-state rate coefficients associated to inelastic collisions is reported. The state-to-state rates needed for the detailed interpretation of relaxation in H{sub 2} and D{sub 2}, including isotopic variant mixtures, have been calculated by solving the close-coupling Schrödinger equations using the H{sub 2}–H{sub 2} potential energy surface by Diep and Johnson [J. Chem. Phys. 112, 4465 (2000)]. Relaxation related quantities (rotational effective cross section, bulk viscosity, relaxation time, and collision number) calculated from first principles agree reasonably well with acoustic absorption experimental data on H{sub 2} and D{sub 2} between 30 and 293 K. This result confirms at once the proposed formulation, and the validation of the H{sub 2}–H{sub 2} potential energy surface employed, since no approximations have been introduced in the dynamics. Accordingly, the state-to-state rates derived from Diep and Johnson potential energy surface appear to be overestimated by up to 10% for H{sub 2}, and up to 30% for D{sub 2} at T = 300 K, showing a better agreement at lower temperatures.
- OSTI ID:
- 22308403
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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