화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.1, 341-351, 2004
Spectroscopy of K+center dot Rg and transport coefficients of K+ in Rg (Rg=He-Rn)
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. (C) 2004 American Institute of Physics.