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Hydrogen Bonding and the Protonated Water Dimer

 

作者: A.C. Testa,  

 

期刊: Spectroscopy Letters  (Taylor Available online 1999)
卷期: Volume 32, issue 5  

页码: 819-828

 

ISSN:0038-7010

 

年代: 1999

 

DOI:10.1080/00387019909350029

 

出版商: Taylor & Francis Group

 

关键词: Protonated water dimmer;Hydrogen Bonding;MOPAC

 

数据来源: Taylor

 

摘要:

A semi-empirical AMl study of hydrogen bonding and protonation in water has been carried out to illustrate the two different O-H vibrational frequencies present in the protonated water dimer, H5O2+. Using the MOPAC quantum mechanical program, it is shown that the optimized geometry for this species is C2h, with an O-H bond distance of 1.20Å, and the fifteen normal frequencies have been determined. Results predict the two O-H vibrational frequencies at 553 and 3300 cm−1, with the former being the H-bond stretching mode. A grid calculation illustrating how the potential energy surface of water varies with the H-O-H angle and the O-H bond distance is also presented.

 

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