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An ab initio study of anharmonic potential energy surfaces for bound water molecules

✍ Scribed by Kersti Hermansson; Jan Lindgren

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 510 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87479-7

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✦ Synopsis

One-dimensional potential energy expansions in stretching, bending and rigid-body translational and rotational coordinates up to fourth order have been calculated for bound Hz0 molecules by ab initio MO LCAO SCF methods. Water in crystalline ice and LiOH.H20 have been simulated by calculations on (H20)4.H20 and (Li+)2(0H-)2H20 clusters, each surrounded by point charges. The force constants f&f3 and f4 in the potential energy expression V=f,brZ+f,Ar3+fdr4 were calculated, where Ar is a simultaneous stretching of the O-H bonds in the water molecule. The force constants were found to decrease linearly with the equilibrium O-H distance. Anharmonicity constants X were calculated for rigid-body vibrations of H,O in LiOH.H*O and found to be 14 cm-' for the rotational vibration and less than 1 cm-r for the translational vibration.

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