Intermolecular interaction influence on the direction of OH-bond in H<sub>2</sub>O molecule

Boris A. Okhrimenko; Galina I. Gaididei; Denis M. Samoilenko

doi:10.1117/12.569623

20 July 2004 Intermolecular interaction influence on the direction of OH-bond in H₂O molecule

Boris A. Okhrimenko, Galina I. Gaididei, Denis M. Samoilenko

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.

Citation Download Citation

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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