An analysis of the electron density distribution in the free and polarized H2O molecule as calculated in the local density approximation
- 1 July 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (1) , 319-323
- https://doi.org/10.1063/1.451658
Abstract
The Xα version of the LD approximation has been applied to H2O, resulting in a dipole moment and dipole polarizability of CI quality when augmenting the basis set with d‐ and f‐type polarization functions. The behavior of the electron density upon placing the molecule in a small external homogeneous electric field has been investigated and depicted in the form of difference density maps.Keywords
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