Some peculiarities of compounds with spatial H-bond network: H2O, H2O2, HOCH2CH2OH
β Scribed by N.A. Chumaevskii; M.N. Rodnikova; J. Barthel
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 608 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0167-7322
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β¦ Synopsis
The spectroscopic study of liquid water gives important information about its structure and the structure of other hydrogen-bonded compounds in the spatial H-bond network. Our results on Raman spectra of liquid water are the basis for understanding of structural peculiarities of liquid water, hydrogen peroxide and ethylene glycol. From the spectral data, it is possible to estimate the H-bonding energy for these compounds. In this paper we make an attempt to compare the Raman spectra of liquid water, hydrogen peroxide, ethylene glycol and as a result to compare some peculiarities of the spatial H-bond network of the compounds.
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## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβHF, MP2, and several density functionals paired with the 6β3