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Title:THEORETICAL STUDY OF GROUP 14 M+(2PJ)-RG COMPLEXES (M+ = C+, Si+; RG = He - Ar)
Author(s):Tuttle, William Duncan
Contributor(s):Viehland, Larry A.; Wright, Timothy G.; Thorington, Rebecca L.
Subject(s):Clusters/Complexes
Abstract:The light group 14 cations are found in a wide variety of environments, with, for example, C$^{+}$ ions thought to play a key role in the chemistry of the interstellar medium,footnote{S. Petrie and D. K. Bohme, textit{Mass Spec. Rev.}, textbf{26}, 258 (2007).} while Si$^{+}$ ions are an important component of the upper atmosphere of the Earth due to their presence in meteoroids.footnote{J. M. C. Plane, J. C. Gómez-Martin, W. Feng, and D. Janches, textit{J. Geophys. Res. Atmos.} textbf{121}, 3718 (2016).}_x000d_ _x000d_ We calculate accurate interatomic potentials for a singly charged carbon cationfootnote{W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright, textit{Mol. Phys.} textbf{113}, 3767 (2015).}$^{,}$footnote{W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright (in preparation).} and a singly charged silicon cationfootnote{W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright, textit{Mol. Phys}. textbf{115}, 437 (2017).} interacting with the rare gas atoms helium, neon and argon. The RCCSD(T) method is employed, with basis sets of quadruple-$zeta$ and quintuple-$zeta$ quality, and the energies counterpoise corrected and extrapolated to the basis set limit at each point. In all cases, we consider the lowest electronic states of the M$^{+}$ atom, ($^{2}$P$_{J}$), interacting with the ground electronic state of the RG atom, ($^{1}$S$_{0}$), and compute potentials corresponding to the molecular terms, $^{2}$$Pi$ and $^{2}$$Sigma$$^{+}$, as well as the spin-orbit levels which arise: $^{2}$$Pi$$_{3/2}$, $^{2}$$Pi$$_{1/2}$ and $^{2}$$Sigma$$_{1/2}$$^{+}$. The potentials are employed to calculated spectroscopic constants and ion transport properties._x000d_ _x000d_
Issue Date:6/22/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97177
DOI:10.15278/isms.2017.RH02
Date Available in IDEALS:2017-07-27


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