The equilibrium C-H bond length |
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Authors: | Demaison Jean Wlodarczak Georges |
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Institution: | (1) Laboratoire de Spectroscopie Hertzienne, URA CNRS 249, Université de Lille I, P5, 59655 Villeneuve d'Ascq Cedex, France |
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Abstract: | The equilibrium C-H bond length has been determined up to now for about 40 polyatomic molecules. These data are used to demonstrate the existence of quantitative correlations betweenr
e(C-H), isolated C-H bond stretching frequency and average distancer
g. It is also shown that ab initio calculations are often reliable to calculate the absolute value ofr
e(C-H), if an empirical correction is made. Some other correlations are also discussed. Finally, accurater
e(C-H) values are predicted for simple molecules. |
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Keywords: | Structure correlations r
e(C-H) r
e(C-H) ab initio MO calculations |
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