G Danby et al 1987 J. Phys. B: At. Mol. Phys. 20 1039 doi:10.1088/0022-3700/20/5/021
Rotational excitation of para-NH3 by para-H2
G Danby, D R Flower, P Valiron, E Kochanski, L Kurdi and G H F Diercksen
Show affiliationsQuantum mechanical close-coupling calculations have been performed on rotational energy transfer in collisions of para-ammonia with ground-state (j=0) para-hydrogen. Rate coefficients are given for the temperature range 15<or=T<or=300 K. The calculations employed an ab initio potential energy surface derived from separate determinations of the SCF and dispersion energies. The MOLSCAT computer package was used to perform the scattering calculations. Comparison is made with the results of Billing and Diercksen (1986), who adopted a semi-classical approach as well as a different potential. Conclusions on the accuracy of the potential surface are drawn from comparison with experimental microwave double resonance and pressure broadening work. The extent to which He behaves like ground-state para-H2 in collisions with NH3 is also investigated.
- PACS
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34.50.Ez Rotational and vibrational energy transfer
31.15.A- Ab initio calculations
31.15.xr Self-consistent-field methods
31.50.Bc Potential energy surfaces for ground electronic states
33.15.Mt Rotation, vibration, and vibration-rotation constants
- Subjects
- Dates
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Issue 5 (14 March 1987)
A Corrigendum for this article has been published in 1987 J. Phys. B: At. Mol. Phys. 20 3937
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Rotational excitation of para-NH3 by para-H2
G Danby et al 1987 J. Phys. B: At. Mol. Phys. 20 1039
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