Moments of the electron-pair distribution function for first row diatomic molecules
β Scribed by M. Aguado; C. Sarasola; L. Dominguez; J.M. Ugalde
- Book ID
- 113257725
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 407 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0166-1280
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## Abstract This article presents theoretical calculations on bond energies for the firstβrow diatomics C~2~, CN, CO, CF, N~2~, NO, NF, O~2~, FO, and F~2~, which vary in bond order from one to three. The atomicβcentered basis functions are systematically augmented with bond functions (BFs), which r
Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,