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1.Whereas the wavenumber position of a vibrational band, which relates to the corresponding internuclear force constants, is dependent on electronic structure and bonding, the line width contains information £¨²»Í¨Ë³£©about molecular dynamics.
2.In this study, Raman spectra of liquid acetone and its binary mixtures is recorded and analyzed to influence of hydrogen bond formation and study them £¨Óï·¨²»¶Ô£©rigorously in neat acetone as well as in binary mixtures (Acetone+H2O).
3.All calculations using the GAUSSIAN 03 program.£¨¾ä×Ó²»Í¨£©
4.The optimized structures with formation of hydrogen bonds with solvent molecules were £¨²»Í¨Ë³£©obtained as described in foregoing section.
5.The parameter ¡®a¡¯ in Equ(3) is an adjustable parameter which is basically vibrational mode dependent, and also it depends upon the polarizability of the vibrational mode under investigation and thereby also on its contribution to the linewidth.£¨²»Í¨Ë³£©

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ouyangshunli(½ð±Ò+7): 2010-02-04 16:17
1 the line width contains information £¨²»Í¨Ë³£©about molecular dynamics
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2  liquid acetone and its binary mixtures is recorded ÖÐisÓ¦¸ÄΪare¡£½¨Òé¸ÄΪ In this study,the influence of hydrogen bond formation in neat acetone as well as in binary mixtures (Acetone+H2O) was investigated rigorously by  analyzing Raman spectra of liquid acetone and its binary mixtures .
3The GAUSSIAN 03 program was used in all calculations .
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ouyangshunli(½ð±Ò+1): 2010-02-02 10:22
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ouyangshunli(½ð±Ò+7): 2010-02-04 16:17
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