Application of the MNDO/HB method for calculating systems with proton transfer in hydrogen bonds
β Scribed by K. Ya. Burshtein; A. N. Isaev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1986
- Tongue
- English
- Weight
- 345 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0022-4766
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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
The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con
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