{AB INITIO} DIPOLE MOMENT SURFACE OF $H_{2}O$
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Date
1994
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Ohio State University
Abstract
The dipole moment surface and energy surface of $H_{2}O$ was calculated using a high -quality basis sec with 132 basis functions and a multi-reference CISD wave function with a 6-orbital complete-active-space reference 312 points were calculated with energies up to $25000 cm^{-1}$ above the minimum, including bond lengths from 0.770 {\AA} to 1.48 {\AA} and bond angles from $41^{\circ}$ to $169^{\circ}$. The dipole moment surface will be compared with experiment and recent {ab initio} calculations. In addition, force constants and spectroscopic data from a perturbational treatment will also be presented.
Description
Author Institution: Department of Chemistry, The Ohio State University