Mean vibrational amplitudes of 1,3-butadiene, acrolein and glyoxalстатья
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Аннотация: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 unsealed 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. (C) 2001 Elsevier Science Ltd All rights reserved.