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- W2005865144 abstract "Abstract Using the example of the compounds H 2 O, NH 3 , CH 4 , CH 2 , PH 3 and SH 2 the characteristic features of the electron charge distribution relaxation (CDR) induced by nuclear displacements and its relation to the magnitude of the diagonal and off-diagonal force constants in polyatomic molecules have been qualitatively examined using HF-LCAO wavefunctions. For the molecules with second-row atoms this relaxation is localized in the region of the varying bond and this region seems to make the main contribution to the magnitudes of both diagonal and offdiagonal force constants. In contrast to generally made assumptions, the charge density remains unaltered along the lines of fixed bonds and changes on the periphery of these bonds. In the molecules with third-row atoms the surrounding atoms exert a much more significant influence upon the character of the relaxation. Relaxation maps show the increasing role in the relaxation process of the inner-core electron density polarization on heavy atoms and the increasing flexibility of the valence charge density. With the variation of the valence angle α = ∠ HAH, the CDR shows common behaviour for all types of molecules, radicals and ions considered. The relaxation contribution to the angular force constant is defined mostly by that relaxation in the inner region of the valence angle α that is consistent with simple qualitative assumptions." @default.
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- W2005865144 date "1994-01-01" @default.
- W2005865144 modified "2023-09-27" @default.
- W2005865144 title "Relaxation of electron charge distributions and force constants in polyatomic molecules" @default.
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- W2005865144 doi "https://doi.org/10.1016/0166-1280(94)80011-1" @default.
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