Theoretical study of group 14 M+(2PJ)-RG complexes (M+ = C+, Si+; RG = He – Ar)

Tuttle, William Duncan

Permalink

https://hdl.handle.net/2142/97177 Copy

Description

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.

Issue Date

2017-06-22

Keyword(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_

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/97177

DOI

https://doi.org/10.15278/isms.2017.RH02

Copyright and License Information

Copyright 2017 William Duncan Tuttle

Owning Collections