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Interaction potentials and spectroscopy of Hg+•Rg and Cd+•Rg and transport coefficients for Hg+ and Cd+ in Rg (Rg=He-Rn)

Interaction potentials and spectroscopy of Hg+•Rg and Cd+•Rg and transport coefficients for Hg+ and Cd+ in Rg (Rg=He-Rn)
Interaction potentials and spectroscopy of Hg+•Rg and Cd+•Rg and transport coefficients for Hg+ and Cd+ in Rg (Rg=He-Rn)
High-level ab initio calculations have been performed on the Hg(+)•Rg and Cd(+)•Rg species, where Rg=He-Rn. Potential-energy curves have been calculated over a wide range of internuclear separation, sampling the repulsive, equilibrium, and long-range regions. From these curves, rovibrational and spectroscopic constants were derived and compared to those available from previous studies. In addition, transport coefficients were calculated and compared to the available experimental data for the cases of Hg+ in He, Ne, and Ar. There are two interesting features relating to the mobility results. One is the development of a "mobility minimum" for Hg+ in the heavier rare gases-with weaker minima being found for Cd+; a "rule of thumb" is presented for determining when mobility minima might appear. The second is that excellent agreement is found for the direct calculation of mobilities for Hg+ in Ne-22, and those obtained by scaling the Ne-20 mobilities. The latter result allows us to conclude that the mobilities of the various combinations of isotopes can be calculated from the results herein via a mass scaling.
rare-gas systems, s-rydberg series, interatomic potentials, mercury ions, he-rn, hgar, mobility, van, hyperpolarizabilities, polarizabilities
0021-9606
1-11
Qing, Enming
d89576d9-ec99-4e4a-ac1b-1e0012ec7e4e
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Qing, Enming
d89576d9-ec99-4e4a-ac1b-1e0012ec7e4e
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Qing, Enming, Viehland, Larry A., Lee, Edmond P.F. and Wright, Timothy G. (2006) Interaction potentials and spectroscopy of Hg+•Rg and Cd+•Rg and transport coefficients for Hg+ and Cd+ in Rg (Rg=He-Rn). The Journal of Chemical Physics, 124 (4), 1-11. (doi:10.1063/1.2148955).

Record type: Article

Abstract

High-level ab initio calculations have been performed on the Hg(+)•Rg and Cd(+)•Rg species, where Rg=He-Rn. Potential-energy curves have been calculated over a wide range of internuclear separation, sampling the repulsive, equilibrium, and long-range regions. From these curves, rovibrational and spectroscopic constants were derived and compared to those available from previous studies. In addition, transport coefficients were calculated and compared to the available experimental data for the cases of Hg+ in He, Ne, and Ar. There are two interesting features relating to the mobility results. One is the development of a "mobility minimum" for Hg+ in the heavier rare gases-with weaker minima being found for Cd+; a "rule of thumb" is presented for determining when mobility minima might appear. The second is that excellent agreement is found for the direct calculation of mobilities for Hg+ in Ne-22, and those obtained by scaling the Ne-20 mobilities. The latter result allows us to conclude that the mobilities of the various combinations of isotopes can be calculated from the results herein via a mass scaling.

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Published date: 2006
Keywords: rare-gas systems, s-rydberg series, interatomic potentials, mercury ions, he-rn, hgar, mobility, van, hyperpolarizabilities, polarizabilities
Organisations: Chemistry

Identifiers

Local EPrints ID: 44530
URI: http://eprints.soton.ac.uk/id/eprint/44530
ISSN: 0021-9606
PURE UUID: 8214189f-bbb8-4e97-9880-87add4b2da20

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Date deposited: 02 Mar 2007
Last modified: 16 Dec 2019 19:19

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