期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 109, 期 20, 页码 4611-4616出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0406114
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A hybrid quartic force field with quadratic force constants calculated at the CCSD(T)/cc-pVTZ level and cubic and quartic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute the vibrational energy levels of acetonitrile from a variational method. Fundamentals and overtones calculated in the range of 300-3200 cm(-1) are in fair agreement with the 31 observed data, with an absolute mean deviation of less than 0.8%. These results allow us to explain several Fermi resonances.
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