PREDICTION OF THE INFRARED SPECTRUM OF $H_{2}O$ AND OF $(H_{2}O)_{2}$
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Date
1974
Authors
Zilles, Barbara
Person, Willis B.
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The infrared spectrum (frequencies and intensities) of $H_{2}O$ (monomer) has been calculated by the CNDO/2 approximate quantum-mechanical procedure, and compared with a more exact ab initio quantum-mechanical calculation, as well as with experimental $results.^{1}$ Having calibrated the CMNO/2 calculation in this way we have then used it to calculate the expected Infrared spectrum for the linear and cyclic ($H_{2}O)_{2}$ dimers. A comparison of these results with experimental spectra confirms the assignment of the spectrum of the linear dimer in the $N_{2}$ $matrix.^{2}$ The calculation provides useful information about the changes in force constants and polar tensors that may be expected for an OH bond as it changes from free diatomic Oh to $H_{2}O$ to ($H_{2}O$)$_{2}$.
Description
$^{1}$J. Smith and Y. N. Ohrn, to be published, 1974; see J. Smith, M.S. thesis, University of Florida, 1973. $^{2}$ A. J. Tursi and E. R. Nixon, J. Chem. Phys. 52, 152 (1970).
Author Institution: Department of Chemistry, University of Florida
Author Institution: Department of Chemistry, University of Florida