{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T19:49:09Z","timestamp":1762112949234,"version":"3.41.2"},"reference-count":42,"publisher":"AIP Publishing","issue":"17","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,5,1]]},"abstract":"<jats:p>We have investigated the state of aggregation in supercritical tert-butanol (T=523K,0.05&amp;lt;\u03c1&amp;lt;0.4gcm\u22123) by means of vibrational spectroscopies (infrared and Raman) and molecular-dynamics (MD) simulations. A quantitative band shape analysis of the spectra associated with the OH stretching mode of tert-butanol has been done using activities computed by ab initio calculations on small clusters. This allows us to determine the degree of hydrogen bonding and populations of oligomers. These latter quantities have been derived from MD simulations and very consistent results are found with experiments. These results show that hydrogen bond still exist in supercritical tert-butanol and that the fluid mainly consists of oligomers smaller than tetramers.<\/jats:p>","DOI":"10.1063\/1.1886730","type":"journal-article","created":{"date-parts":[[2005,5,3]],"date-time":"2005-05-03T22:01:47Z","timestamp":1115157707000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":49,"title":["Hydrogen bonding in supercritical <i>tert<\/i>-butanol assessed by vibrational spectroscopies and molecular-dynamics simulations"],"prefix":"10.1063","volume":"122","author":[{"given":"J-M.","family":"Andanson","sequence":"first","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, Unit\u00e9 Mixte de Recherche (UMR) Centre National de la Recherche Scientifique (CNRS)- 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"},{"name":"Universit\u00e9 Bordeaux 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"}]},{"given":"J-C.","family":"Soetens","sequence":"additional","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, Unit\u00e9 Mixte de Recherche (UMR) Centre National de la Recherche Scientifique (CNRS)- 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"},{"name":"Universit\u00e9 Bordeaux 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"}]},{"given":"T.","family":"Tassaing","sequence":"additional","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, Unit\u00e9 Mixte de Recherche (UMR) Centre National de la Recherche Scientifique (CNRS)- 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"},{"name":"Universit\u00e9 Bordeaux 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"}]},{"given":"M.","family":"Besnard","sequence":"additional","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, Unit\u00e9 Mixte de Recherche (UMR) Centre National de la Recherche Scientifique (CNRS)- 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"},{"name":"Universit\u00e9 Bordeaux 1 n o 5803.351, Cours de la Lib\u00e9ration, 33405 Talence Cedex, France"}]}],"member":"317","published-online":{"date-parts":[[2005,5,5]]},"reference":[{"volume-title":"Hydrogen Bonding","year":"1974","key":"2023080105271462200_c1"},{"volume-title":"The Hydrogen Bond","year":"1960","key":"2023080105271462200_c2"},{"key":"2023080105271462200_c3","doi-asserted-by":"publisher","first-page":"1161","DOI":"10.1021\/jp982559f","volume":"103","year":"1999","journal-title":"J. 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