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An investigation of bond formation in the weakly bound first excited 1Σ and lowest 3Σ states of HeH+

Rao, CVR and Chandra, AK (1985) An investigation of bond formation in the weakly bound first excited 1Σ and lowest 3Σ states of HeH+. In: Chemical Physics Letters, 113 (4). pp. 391-394.

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Abstract

The role of the electronic kinetic energy and its Cartesian components is examined during the formation of the first excited 1�£ and the lowest 3�£ states of HeH+ employing wavefunctions of multi-configuration type with basis orbitals in elliptic coordinates. Results show that the bond formation in these states is preceded primarily by a charge transfer from H to He+ rather than by polarisation of the H-orbital by He+

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 26 Aug 2009 18:31
Last Modified: 19 Sep 2010 05:40
URI: http://eprints.iisc.ernet.in/id/eprint/22143

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