Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH30H \* H NH3]'. Results from ab-initio calculations with the STO-3G, 3-21G and 4-31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy cu
β¦ LIBER β¦
Perturbation calculations on the hydrogen bond in the water dimer for different proton acceptor orientations
β Scribed by J. G. C. M. Duijneveldt-van de Rijdt; F. B. Duijneveldt
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 453 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1432-2234
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