RELATIONSHIPS BETWEEN X-H STRETCHING OVERTONE FREQUENCIES AND BOND LENGTHS BOND ANGLES

被引：0
|
作者：
WANG, YF [1 ]
LIANG, YQ [1 ]
TANG, AQ [1 ]
机构：
[1] JILIN UNIV,INST THEORET CHEM,CHANGCHUN 130021,PEOPLES R CHINA
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES | 1991年 / 34卷 / 07期
关键词：
X-H STRETCHING OVERTONE FREQUENCY; BOND LENGTH AND BOND ANGLE; LINEAR RELATIONSHIP;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A relationship between the X-H (X = N, 0, 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 (omega-e and the coupling strength lambda) is also presented for XH2, XH3 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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页码：796 / 803
页数：8
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