Study of the BeH radical by UHF-type and complete configuration interaction methods
- 1 January 1979
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 75, 1307-1312
- https://doi.org/10.1039/f29797501307
Abstract
The UHF, PUHF, EHF and CCI methods have been used for calculating the isotropic and anisotropic hyperfine splitting constants and electronic energy of the BeH radical employing 6 different basis sets. In all cases, except for anisotropic h.f.s. constants for the H atom, as the quality of the basis improves (based on the energy criterion) the theoretical values approach the experimental ones.Keywords
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