caa a22 4500 463217128 CHVBK 20180405153200.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s00269-007-0176-4 doi (NATIONALLICENCE)springer-10.1007/s00269-007-0176-4 Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations [Elektronische Daten] [Etienne Balan, Michele Lazzeri, Simon Delattre, Merlin Méheut, Keith Refson, Bjoern Winkler] The theoretical anharmonicity of the inner-OH stretching modes of kaolinite and lizardite is determined using a frozen-phonon approach. The anharmonicity parameter, defined as the difference between half the first overtone frequency and the frequency of the fundamental transition, is −95 and −92cm−1 for kaolinite and lizardite, respectively. These values are consistent with the experimental measurements. The very good agreement usually observed between harmonic calculations of vibrational frequencies at the density functional theory (DFT) level, using the generalized gradient approximation (GGA), and experimental positions of vibrational bands results from the fortuitous, but almost exact, cancelation of two types of errors. One is related to the GGA approximation and the other to the neglect of anharmonicity. Springer-Verlag, 2007 OH bond nationallicence Anharmonicity nationallicence Infrared nationallicence Raman nationallicence Ab initio nationallicence Balan Etienne IRD-UMR 161 CEREGE, Europole Méditerranéen de l'Arbois BP 80, 13545, Aix en Provence Cedex, France aut Lazzeri Michele Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut Delattre Simon Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut Méheut Merlin Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut Refson Keith Rutherford-Appleton Laboratory, Building R3, OX11 0QX, Chilton, Didcot, Oxfordshire, UK aut Winkler Bjoern Institut für Geowissenschaften, Johann Wolfgang Goethe Universität Frankfurt, Altenhoeferallee 1, 60438, Frankfurt/Main, Germany aut Physics and Chemistry of Minerals Springer-Verlag 34/9(2007-11-01), 621-625 0342-1791 34:9<621 2007 34 269 https://doi.org/10.1007/s00269-007-0176-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00269-007-0176-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Balan Etienne IRD-UMR 161 CEREGE, Europole Méditerranéen de l'Arbois BP 80, 13545, Aix en Provence Cedex, France aut NATIONALLICENCE 700 1- Lazzeri Michele Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut NATIONALLICENCE 700 1- Delattre Simon Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut NATIONALLICENCE 700 1- Méheut Merlin Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Université Paris VI, Université Paris VII, IPGP, 4 Place Jussieu, 75252, Paris Cedex 05, France aut NATIONALLICENCE 700 1- Refson Keith Rutherford-Appleton Laboratory, Building R3, OX11 0QX, Chilton, Didcot, Oxfordshire, UK aut NATIONALLICENCE 700 1- Winkler Bjoern Institut für Geowissenschaften, Johann Wolfgang Goethe Universität Frankfurt, Altenhoeferallee 1, 60438, Frankfurt/Main, Germany aut NATIONALLICENCE 773 0- Physics and Chemistry of Minerals Springer-Verlag 34/9(2007-11-01), 621-625 0342-1791 34:9<621 2007 34 269 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer