Computer simulations of a protonated, linear cluster of four hydrogen-bonded water molecules, (O4H9) +, are reported. The potential energy surface governing the motion of the nuclei was described with the polarization model of Stillinger and co-workers. The quantization of all the hydrogen nuclei wa
โฆ LIBER โฆ
A CNDO/2 investigation on linear chains of symmetrically bonded water molecules
โ Scribed by M. Cignitti; L. Paoloni
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 267 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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A solvent and/or environmental effect has been introduced into the MO CND0/2 calculation af a model hydrogen bonded system. Proton potential curves, potential energy, dipole moments, the polvizability component parallel to the reaction field, and the second order perturbation effects associated to t
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