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 |
|---|---|
| Publication: | Chemical Physics Letters |
| Publisher: | Elsevier Science |
| 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.ac.in/id/eprint/22143 |
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