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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