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Correlating basis sets for the H atom and the alkali-metal atoms from Li to Rb
- Source :
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 109:85-90
- Publication Year :
- 2003
- Publisher :
- Springer Science and Business Media LLC, 2003.
-
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.
Details
- ISSN :
- 14322234 and 1432881X
- Volume :
- 109
- Database :
- OpenAIRE
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- Accession number :
- edsair.doi...........66c5f88c32855b5a2ee30d87baaa76c8