, Volume 109, Issue 2, pp 85-90

Correlating basis sets for the H atom and the alkali-metal atoms from Li to Rb

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Abstract.

 Contracted Gaussian-type function sets are developed for correlating p, d, and f functions for a valence electron of the hydrogen atom and alkali-metal atoms from Li to Rb. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from the K orbitals of the atoms. The present basis sets yield an accuracy comparable to the correlation-consistent basis set for the hydrogen atom and also give a similar high accuracy for the alkali-metal atoms. In the calculations of spectroscopic constants of alkali hydrides, the decontraction of the p function plays an important role, especially for LiH. The contributions of d and f functions are nontrivial for KH and RbH.

Received: 6 September 2002 / Accepted: 13 November 2002 / Published online: 19 March 2003
Acknowledgements. This work was supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education of Japan.
Correspondence to: T. Noro e-mail: tashi@sci.hokudai.ac.jp