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Theoretical ab initio and low-temperature ESR study of the cyclohexane cation

✍ Scribed by Lunell, S.; Huang, M. B.; Claesson, O.; Lund, A.


Book ID
118270273
Publisher
American Institute of Physics
Year
1985
Tongue
English
Weight
678 KB
Volume
82
Category
Article
ISSN
0021-9606

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Ab initio theoretical study of the elect
✍ A.B. Sannigrahi; P.K. Nandi; P.von R. Schleyer πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 542 KB

The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental dat