Quadrupole contributions to lattice vibration frequencies of benzene and naphthalene |
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| Authors: | S Califano R Righini SH Walmsley |
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| Institution: | Istituto di Chimica Fisica, Università di Firenze, 50121 Florence, Italy;Department of Chemistry, University College, London, London WC1H 0AJ, UK |
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| Abstract: | Calculations have been made of the lattice vibration frequencies of benzene and naphthalene, in which quadrupole interactions have been added to the usual atom—atom terms. A significant improvement between theory and experiment is obtained: in particular the ordering of the highest Ag and Bg frequencies of naphthalene is given correctly for the first time. |
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