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|Title:||Spectroscopy of K⁺〮Rg and transport coefficients of K⁺ in Rg (Rg＝He ―Rn)|
|Authors:||Viehland, Larry A.|
Lee, Edmond P. F.
Wright, Timothy G.
Ab initio calculations
Coupled cluster calculations
Potential energy surfaces
|Publisher:||American Institute of Physics|
|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.|
|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:||ABCT Journal/Magazine Articles|
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