The electronic structure of the 1:1 hydrogen bonded complex of hydroperoxy radical with water in gaseous phase |
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| Affiliation: | 1. Laboratoire Inserm UMR 1188 DéTROI, Université de La Réunion, Sainte-Clotilde, France;2. CHU de La Réunion, Service de Chirurgie Vasculaire, Saint-Denis, France;1. Multifunctional Materials and Devices Laboratory, School of Electrical and Electronics Engineering, SASTRA Deemed University, Thanjavur 613001, Tamilnadu, India;2. Department of Chemistry, School of Chemical and Biotechnology, SASTRA Deemed University, Thanjavur 613001, Tamilnadu, India;1. Animal Science, School of Environmental and Rural Science, University of New England, Armidale, NSW 2351, Australia;2. F. D. McMaster Laboratory, Chiswick, Commonwealth Scientific and Industrial Research Organisation (CSIRO), Armidale, NSW 2350, Australia;1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, Gujarat, 390002, India;2. P. D. Patel Institute of Applied Sciences, Charotar University of Science and Technology, CHARUSAT-Campus, Changa, 388 421, India |
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| Abstract: | The electronic structure of the three possible configurations HOO'…H2O hydrogen bonded systems, with full geometry optimization is studied using the semi-empirical UHF-INDO method. In the models proposed, individual molecules undergo hindered rotation and oscillatory translational motion. The linear model is predicted to be far more stable than the other structures. For this structure the calculated stabilisation energy and geometry follow the same trend as that found in the Hamilton and Naleway calculations [1]. Ionization potentials, net charges and spin redistribution are discussed in the terms of reactivity. |
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