CNDO/2 calculations on the structure and properties of chlorine difluoride
B M Deb Geeta D Mahajan V S Vasan
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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 netd-orbital population in the monomer is 0.88. Bonding characteristics and other molecular properties are also discussed.
B M Deb1 Geeta D Mahajan1 V S Vasan1
Volume 97, 2023
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