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20 July 2004 Intermolecular interaction influence on the direction of OH-bond in H2O molecule
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Proceedings Volume 5507, XVI International Conference on Spectroscopy of Molecules and Crystals; (2004) https://doi.org/10.1117/12.569623
Event: XVI International Conference on Spectroscopy of Molecules and Crystals, 2003, Sevastopol, Ukraine
Abstract
Comparative study of the direction of OH-bond in H20 molecule in liquid and gas phases is carried out. The vibrational spectroscopy inverse spectral problem is solved with this purpose. The 3N-matrix method is used where the frequencies both eigen and non-eigen normal vibrations are included into evaluation procedure. It is found that the direction of chemical bond 0-H does not coincide with the direction of the straight line connecting the nuclei of the atoms 0 and H. Such deviation ofthe chemical bond is equal to 2° for a molecule H20 in gas phase and increases in liquid phase. The possibility of "mixing" forms of those normal vibrations which belong to the same irreducible representation of C2 group is taken into account. "Mixing" forms of eigen and non-eigen normal vibrations of H20 molecule leads to further increasing of the deviation angle up to 7.5°. The existing ofthis effect may explain the well-known bending ofhydrogen bonds.
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Boris A. Okhrimenko, Galina I. Gaididei, and Denis M. Samoilenko "Intermolecular interaction influence on the direction of OH-bond in H2O molecule", Proc. SPIE 5507, XVI International Conference on Spectroscopy of Molecules and Crystals, (20 July 2004); https://doi.org/10.1117/12.569623
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