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CNDO/2 calculations on the structure and properties of chlorine difluoride
- Source :
- Pramana; August 1977, Vol. 9 Issue: 2 p93-102, 10p
- Publication Year :
- 1977
-
Abstract
- Abstract: According to the open-shell CNDO/2 calculations on ClF<subscript>2</subscript>, 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 ClF<subscript>3</subscript> and ClF. The netd-orbital population in the monomer is 0.88. Bonding characteristics and other molecular properties are also discussed.
Details
- Language :
- English
- ISSN :
- 03044289
- Volume :
- 9
- Issue :
- 2
- Database :
- Supplemental Index
- Journal :
- Pramana
- Publication Type :
- Periodical
- Accession number :
- ejs15366607
- Full Text :
- https://doi.org/10.1007/BF02846056