Deb, B. M. ; Mahajan, Geeta D. ; Vasan, V. S. (1977) CNDO/2 calculations on the structure and properties of chlorine difluoride Pramana - Journal of Physics, 9 (2). pp. 93-102. ISSN 0304-4289
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Official URL: http://www.ias.ac.in/j_archive/pramana/9/2/93-102/...
Related URL: http://dx.doi.org/10.1007/BF02846056
Abstract
According to the open-shell CNDO/2 calculations on ClF2, performed by using the computer programme developed by Pople, Beveridge and Dobosh, the molecule is linear and stable, with equilibrium bond length 1.507Å and binding energy -173.7 kcal/mole. The molecule has a tendency to dimerise and to disproportionate into ClF3 and ClF. The net d-orbital population in the monomer is 0.88. Bonding characteristics and other molecular properties are also discussed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Chlorine Difluoride; CNDO/2 Calculations; Open-shell Calculations; Molecular Structure and Properties |
| ID Code: | 9197 |
| Deposited On: | 29 Oct 2010 11:23 |
| Last Modified: | 16 May 2016 19:02 |
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