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Mean vibrational amplitudes of 1,3-butadiene, acrolein and glyoxal

par Panchenko, Yurii;Sipachev, Victor;Cyvin, Sven;Bock, Ch.W;De Mare, George
Référence Journal of molecular structure, 567-568, page (211-216)
Publication Publié, 2001-06

Article révisé par les pairs

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Résumé :

The mean vibrational amplitudes of 1,3-butadiene, acrolein, and glyoxal have been calculated by explicitly including the effects of kinematic anharmonicity, and are compared with the corresponding amplitudes with this effect neglected. The scaled and unscaled quantum-mechanical force fields calculated at the correlated MP2/631G*//MP2/6-31G* computational level were used. The calculated results are also compared with the available experimental data. © 2001 Elsevier Science Ltd.