Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients
Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and ext...
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The Royal Society
2018
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| Online Access: | https://eprints.nottingham.ac.uk/46411/ |
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| author | Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Breckenridge, W.H. Wright, Timothy G. |
| author_facet | Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Breckenridge, W.H. Wright, Timothy G. |
| author_sort | Tuttle, William D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar–Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge–Sponer plots and various population analyses across the C+-RG series (RG = He–Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. |
| first_indexed | 2025-11-14T20:02:00Z |
| format | Article |
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| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:02:00Z |
| publishDate | 2018 |
| publisher | The Royal Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-464112018-02-14T19:01:00Z https://eprints.nottingham.ac.uk/46411/ Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Breckenridge, W.H. Wright, Timothy G. Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar–Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge–Sponer plots and various population analyses across the C+-RG series (RG = He–Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. The Royal Society 2018-03-13 Article PeerReviewed application/pdf en https://eprints.nottingham.ac.uk/46411/1/Tim%20Wright%20Interactions%20of%20C%2B%20with%20rare%20gas%20atoms.pdf Tuttle, William D., Thorington, Rebecca L., Viehland, Larry A., Breckenridge, W.H. and Wright, Timothy G. (2018) Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients. Philosophical Transactions of the Royal Society A: Mathematical, Physical & Engineering Sciences, 376 (2115). 20170156/1-20170156/20. ISSN 1471-2962 carbon cation; rare gas; spectroscopy; bonding; ion transport http://rsta.royalsocietypublishing.org/content/376/2115/20170156 doi:10.1098/rsta.2017.0156 doi:10.1098/rsta.2017.0156 |
| spellingShingle | carbon cation; rare gas; spectroscopy; bonding; ion transport Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Breckenridge, W.H. Wright, Timothy G. Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title | Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title_full | Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title_fullStr | Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title_full_unstemmed | Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title_short | Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| title_sort | interactions of c+(2pj) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients |
| topic | carbon cation; rare gas; spectroscopy; bonding; ion transport |
| url | https://eprints.nottingham.ac.uk/46411/ https://eprints.nottingham.ac.uk/46411/ https://eprints.nottingham.ac.uk/46411/ |