Structure and bonding in M-X-M systems (M=Li, Na and K; X=O, S): effects of charge-transfer

Mohan, P. J. ; Datta, Ayan ; Pati, Swapan K. (2007) Structure and bonding in M-X-M systems (M=Li, Na and K; X=O, S): effects of charge-transfer Journal of Computational Methods in Science and Engineering, 7 (5-6). pp. 489-494. ISSN 1472-7978

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Official URL: http://iospress.metapress.com/content/173063344280...

Abstract

Structure and bonding for a series of oxo-bridged and sulphur bridged alkali-metal centers (M-X-M: Li, Na and K; X=O, S) are studied for various M-X-M angles. The structures for these charge-transfer systems are compared with H-X-H. These charge- transfer systems show bonding and structures that are distinctively different from the covalent H-X-H molecules. The singlet-triplet gap for all of these molecules are positive suggesting the stabilization of the spin-paired configuration instead of the paramagnetic state. The variation in the exchange-coupling constant (J) with the change in M-X-M angle suggest that the singlet- triplet gap for these systems can be reduced through stabilization of geometries with M-X-M angles differing from the ground state geometries. Strategies are proposed for reducing the singlet-triplet gaps in these systems by confining them inside fullerenes.

Item Type:Article
Source:Copyright of this article belongs to IOS Press.
Keywords:Alkali Metal Chalogenides; Exchange Coupling (J); Broken Symmetry Calculations; Goodenough-rules
ID Code:60860
Deposited On:12 Sep 2011 07:18
Last Modified:12 Sep 2011 07:18

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