دورية
The Mechanism of the Gas-Phase Ion−Molecule Reaction between Al+ and Ethanol
العنوان: | The Mechanism of the Gas-Phase Ion−Molecule Reaction between Al+ and Ethanol |
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المؤلفون: | Stockigt, D. |
المصدر: | The Journal of Physical Chemistry - Part A; December 17, 1998, Vol. 102 Issue: 51 p10493-10500, 8p |
مستخلص: | The reaction between a ground-state aluminum cation and a single ethanol molecule has been investigated by computational chemistry. The structures and relative energies of reactants, intermediates, products, and transition states have been examined employing density functional theory (DFT) methods. The data are compared to those from Hartree−Fock (HF), Møller−Plesset perturbation (MP), and Gaussian [G1, G2, G2(MP2), G2(QCI)] calculations. According to recent gas-phase experiments, the low-energy collision between Al+ and ethanol results solely in the formation of Al(H |
قاعدة البيانات: | Supplemental Index |
تدمد: | 10895639 15205215 |
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