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- W80050652 abstract "Previous studies of the MT approximation of the scattered wave method (CI) X/sub ..cap alpha../ as well as general physical considerations, indicate that the description of the electronic structure of molecular systems can be significantly improved if a more realistic model potential is used in place of a volume-averaged potential. Such a potential should have larger magnitude close to atomic spheres and smaller magnitude away from them. In order to construct such a potential I use overlapping spheres in addition to the tangential atomic spheres of the CI method. Then the interatomic region is divided into two parts: the inner subregion bounded by both above-mentioned sets of atomic spheres (IIa) and the outer subregion lying outside of the overlapping spheres (IIb). The author assumes that the outer sphere does not intersect the atomic spheres. In the regions defined this way the volume-averaging of the potential can be performed independently" @default.
- W80050652 created "2016-06-24" @default.
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- W80050652 date "1987-07-01" @default.
- W80050652 modified "2023-09-27" @default.
- W80050652 title "CI X/sub. cap alpha. / method for improved model potential" @default.
- W80050652 hasPublicationYear "1987" @default.
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