| RELATIONSHIPS BETWEEN X—H STRETCHING OVERTONE FREQUENCIES AND BOND LENGTHS/BOND ANGLES |
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| 引用本文： | 王一飞,梁映秋,唐敖庆.RELATIONSHIPS BETWEEN X—H STRETCHING OVERTONE FREQUENCIES AND BOND LENGTHS/BOND ANGLES[J].中国科学B辑(英文版),1991(7). |
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| 作者姓名： | 王一飞 梁映秋 唐敖庆 |
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| 作者单位： | Institute of Theoretical Chemistry，Jilin University，Changchun 130021，PRC，Institute of Theoretical Chemistry，Jilin University，Changchun 130021，PRC，Institute of Theoretical Chemistry，Jilin University，Changchun 130021，PRC |
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| 基金项目： | Project supported by the National Natural Science Foundation of China |
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| 摘 要： | A relationship between the X-H (X = N, O, C, and so on) equilibrium bond length in a Morse oscillator and the X-H stretching overtone frequency shifts is obtained theoretically. We use the equation to discuss the empirical linear relationships that have been proposed for heterocyclics, alkanes and fluorinated benzenes. On the other hand, a unified relationship between the X-H bond angles and the experimental quantities (ω(?) and the coupling strength λ) is also presented for XH2, XH, and XH4 molecules or molecular fragments. Calculations of X-H bond angles for a number of molecules show that the results from our equations are in excellent agreement with the experimental values. Also we can extract the information of relative magnitude of bond coupling force field.
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