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分子动态模拟法的发展为从理论上模拟真实的分子体系的振动光谱打开了方便之门。该法不但可以预报分子的振动频率,谱带的强度,还有能力模拟谱带的形状。该法在这方面发展中的不足之处是振动谱带归属不清晰。本研究提出了一个新的方法,“内坐标相关法”,来克服这一缺点。文中对“内坐标相关法”模拟振动光谱的合理性做出了理论上的解释。并指出用这一方法模拟的光谱与传统的简正坐标分析方法得到的结果的关联。对用“内坐标相关法”模拟的孤立分子的振动光谱,在有序的晶体中分子链的振动光谱,以及振动谱带对温度响应情况进行了简要的讨论。
The development of molecular dynamics simulations opens the door to the vibrational spectroscopy that theoretically simulates real molecular systems. This method can not only predict the molecular vibration frequency, the intensity of the band, but also the ability to simulate the shape of the band. The inadequacies in the development of this law in this respect are the unclear vibrations. This study proposes a new method, the “co-ordinate correlation method”, to overcome this shortcoming. This paper gives a theoretical explanation of the rationality of the “internal coordinate correlation method” to simulate the vibrational spectrum. The relationship between the spectra simulated by this method and those obtained by the traditional method of simple coordinate analysis is pointed out. The vibrational spectra of isolated molecules simulated by the “internal coordinate correlation method”, the vibrational spectra of molecular chains in ordered crystals, and the vibration response of the vibrational bands are briefly discussed.