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"Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues " Sergei D. Ivanov, Oskar Asvany, Alexander Witt, Edouard Hugo, Gerald Mathias, Britta Redlich, Dominik Marx and Stephan SchlemmerNature Chemistry, 2, 298-302 (2010) Abstract: For decades, protonated methane, CH5+, has povided new surprises and challenges for both experimentalists and theoreticians. This is because of the correlated large-amplitude motion of its five protons around the carbon nucleus, which leads to so-called hydrogen scrambling and causes a fluxional molecular structure. Here, the infrared spectra of all its H/D isotopologues have been measured using the ‘Laser Induced Reactions’ technique. Their shapes are found to be extremely dissimilar and depend strongly on the level of deuteration (only CD5+ is similar to CH5+). All the spectra can be reproduced and assigned based on ab initio quantum simulations. The occupation of the topologically different sites by protons and deuterons is found to be strongly non-combinatorial and thus non-classical. This purely quantum-statistical effect implies a breaking of the classical symmetry of the site occupations induced by zero-point fluctuations, and this phenomenon is key to understanding the spectral changes studied here. doi:10.1038/nchem.574 This publication has not been written at BMO BMO authors (in alphabetic order): Gerald Mathias  WWW-Version |
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Letzte Änderung: 2016-09-14 13:34
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