ISSN:
1432-2234
Keywords:
Dynamic electron density
;
Dynamic electron transfer
;
Electron transfer reaction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract In order to investigate the coupling of molecular vibrations and electron distribution, dynamic electron transfers in B2H6 and Cu(PH3)2(BH4) are lated by using a new variational method. In both molecules, the dynamic electron density near bridging hydrogen atoms decreases to form the density valley by exciting specific vibrational modes. On the other hand, in both sides of the valley density hills grow up. For these molecules, similar contour maps are given by the modes with different symmetry which have large contribution of the bridging ligands. While the dynamic electron transfer of B2H6 arises in symmetric form, the vibrational modes of the Cu complex gives the asymmetric redistribution of the dynamic electron density. This is attributed to the difference of the symmetry between the two molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00531160
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