Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/5104
Title: | Spectroscopy of K⁺〮Rg and transport coefficients of K⁺ in Rg (Rg=He ―Rn) | Authors: | Viehland, LA Lozeille, J Soldán, P Lee, EPF Wright, TG |
Issue Date: | 1-Jul-2004 | Source: | Journal of chemical physics, 1 July 2004, v. 121, no. 1, p. 341-351 | Abstract: | Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively [CCSD(T)], are used to obtain accurate potential energy curves for the K⁺.He, K⁺.Ne, K⁺.Ar, K⁺.Kr, K⁺.Xe, and K⁺.Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addition, mobilities and diffusion coefficients for K⁺ cations moving through the six rare gases are calculated, under conditions that match previous experimental determinations. A detailed statistical comparison of the present and previous potentials is made with available experimental data, and critical conclusions are drawn as to the reliability of each set of data. It is concluded that the present ab initio potentials match the accuracy of the best model potentials and the most reliable experimental data. | Keywords: | Positive ions Radon compounds Potassium compounds Helium compounds Neon compounds Argon compounds Xenon compounds Ab initio calculations Coupled cluster calculations Excited states Potential energy surfaces Rotational-vibrational states Diffusion Ion mobility |
Publisher: | American Institute of Physics | Journal: | Journal of chemical physics | ISSN: | 0021-9606 | EISSN: | 1089-7690 | DOI: | 10.1063/1.1735560 | Rights: | © 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in L. A. Viehland et al., J. Chem. Phys. 121, 341 (2004) and may be found at http://link.aip.org/link/?jcp/121/341. |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Viehland_Spectroscopy_K_transport.pdf | 739.44 kB | Adobe PDF | View/Open |
Page views
43
Last Week
1
1
Last month
Citations as of May 28, 2023
Downloads
60
Citations as of May 28, 2023
SCOPUSTM
Citations
45
Last Week
0
0
Last month
0
0
Citations as of May 25, 2023
WEB OF SCIENCETM
Citations
45
Last Week
0
0
Last month
1
1
Citations as of May 25, 2023

Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.