Can Water Clusters Ionize HCl under the Conditions of Arctic Stratosphere? 1. Intermolecular Interactions |
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Authors: | S V Shevkunov |
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Institution: | (1) St. Petersburg State Polytechnic University, ul. Politekhnicheskaya 29, St. Petersburg, 195251, Russia |
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Abstract: | Pseudopotential model was constructed to simulate the H3O+(H2O)
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Cl– clusters at room and stratosphere temperatures using the Monte Carlo method. Numerical values of interaction parameters were restored from the experimental data on the free energy and entropy of vapor nucleation on ions in the combination with the data of quantum chemical calculations of the optimal configurations of HCl(H2O)
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clusters. The stability of various cluster structures and the probability of the rupture of intramolecular HCl bond in these clusters were analyzed. |
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