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多原子分子振动基频的同位素位移给分子力常数的确定带来很大益处。对于分子的振动基频,存在着各种同位素取代规则。这些同位素取代规则是建立在GF矩阵之上,即采用小尺度振动近似。对于X—H(X=C,N,O等)类具有强烈非谐性的伸缩振动,我们发现,其基频、泛频存在至少两类同位素取代规则。本文给出了它们的表达式,并且应用到一些分子体系。
The displacement of the fundamental frequency of polyatomic molecules gives great benefits to the determination of molecular force constants. There are various isotopic substitution rules for molecular vibrational fundamental frequencies. These isotopic substitution rules are based on the GF matrix, using small-scale vibration approximations. For the stretching vibration with strong non-harmonic of X-H (X = C, N, O, etc.), we find that there are at least two types of isotopic substitution rules in fundamental and overtones. This paper gives their expressions, and applied to some molecular systems.