Rapid estimation of the electron correlation energy for van der Waals complexes RgX (Rg = Kr, Xe, X = Br, I)

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Published 21 December 2005 2006 The Royal Swedish Academy of Sciences
, , Citation Li Xinying et al 2006 Phys. Scr. 73 103 DOI 10.1088/0031-8949/73/1/015

1402-4896/73/1/103

Abstract

We present the rules of electron correlation energies for RgX (Rg = Kr, Xe, X = Br, I) van der Waals (vdW) complex systems at CCSD(T) theoretical level with SDB-cc-pVQZ basis set by the Gaussian 98 program. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R−6 function is introduced. The present C6 values are compared with the corresponding theoretical ones.

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10.1088/0031-8949/73/1/015