Extended basis set calculations yield a dissociation energy AhE(MeLi --, Me + Li) = 46.4 f 1.2 kcal mol -'. The Me-Li bond has non-negligible covalent contributions. Comparison with the series of molecules NaF, NaCI, LiF and LiCl shows that the covalent contribution in MeLi is more pronounced than i
A study of the C-Li bond in methyllithium and of the potential energy surface for bond breaking
โ Scribed by Wei Wu; Roy McWeeny
- Book ID
- 113258962
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 821 KB
- Volume
- 341
- Category
- Article
- ISSN
- 0166-1280
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## Abstract Quantum mechanical computations on the potential energy surface of the system CO + O at an SCFโMO __ab initio__ level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are als