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反常氢键所引起的NH/CH键的键长缩短被普遍地认为必然会引起其振动频率的蓝移.本文的计算结果显示非谐性效应可能会使相应的蓝移大幅度减小.其中模式耦合起着非常重要的作用.在一些例子中,这种强的相互作用可能会导致一些基于谐振子模型计算所预言的气相中的蓝移频率实际上发生红移.尽管这些计算结果有待于通过相应体系中的气相红外(IR)光谱来进行确认,一些已报道的基质隔离红外光谱的实验结果已显示出对这些计算结果的支持.
The shortening of bond length of NH / CH bonds caused by abnormal hydrogen bonding is generally considered to be inevitable to cause a blue shift of its vibrational frequency.The calculation results show that the non-harmonic effect may greatly reduce the corresponding blue-shift Mode coupling plays a very important role, and in some cases this strong interaction may cause some redshifts of the blue-shifted frequencies in the gas phase predicted on the basis of the harmonic oscillator model calculations. Although these calculations are still to be expected Confirmation was made by gas-phase infrared (IR) spectroscopy in the corresponding system, and some reported experimental results of matrix-separated infrared spectroscopy have shown support for these calculations.