Optimum atomic orbital exponents for molecular wave functions
- 1 January 1968
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Symposia of the Faraday Society
- Vol. 2, 84-94
- https://doi.org/10.1039/sf9680200084
Abstract
Calculated potential energy curves have been obtained for H2 and LiH using valence bond wave functions based on a minimum basis set of Slater type orbitals. The orbital exponents have been optimized at all internuclear distances and the results compared with the curves obtained using best atom and best equilibrium-molecule exponents. The vibration frequencies obtained from the best Re exponents are appreciably larger than those from the calculations in which the exponents are optimized at all R.Keywords
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