Bruyndonckx, Raf ; Daul, Claude ; Manoharan, P. T. (1997) A nonempirical approach to ground-state Jahn-Teller distortion: case study of VCl4 Inorganic Chemistry, 36 (19). pp. 4251-4256. ISSN 0020-1669
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ic961220%2B
Related URL: http://dx.doi.org/10.1021/ic961220+
Abstract
A density functional based first-principles study of the Jahn-Teller (JT) distortion of VCl4 is presented. The method used in this study includes an exploration of the adiabatic energy surface along the JT active mode as well as a full total energy relaxation along the path of minimal energy. The two approaches are shown to agree extremely well. A calculation of the JT stabilization energy with either method yields 51 cm-1 for the flattened tetrahedron and 40 cm-1 for the elongated conformation. For the JT-distortion a value of 0.08 Å is predicted. The results obtained in this work demonstrate once more the good ability of DFT calculations to predict the state energies as well as the corresponding structural parameters with a reasonable accuracy.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 19861 |
| Deposited On: | 22 Nov 2010 11:46 |
| Last Modified: | 06 Jun 2011 12:10 |
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