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Anab initio energy surface for the trichloride ion, Cl −3

A comparison of CNDO andab initio results for a model trihalide ion

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Abstract

A partial energy surface for the trichloride ion has been calculated via anab initio SCF molecular orbital method. The significant feature of the surface is the existence of a single minimum, indicating the isolated Cl −3 ion exists in a symmetrical (D∞ h ) configuration. The calculated Cl-Cl bond length is 0.26 Å longer than the Cl-Cl bond length calculated for the Cl2 molecule. The calculated change distribution is in excellent agreement with that deduced from NQR data. Standard CNDO calculations gave a very poor description of the bonding in the trichloride ion. However, by reparameterizing β to give the correct bond distance for the Cl2 molecule and excludingd orbitals, excellent agreement between the CNDO andab initio results was obtained.

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  1. Chemical Physics Program, Washington State University, 99163, Pullman, Washington, USA

    E. F. Riedel & Roger D. Willett

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  1. E. F. Riedel
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  2. Roger D. Willett
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Riedel, E.F., Willett, R.D. Anab initio energy surface for the trichloride ion, Cl −3 . Theoret. Chim. Acta 42, 237–246 (1976). https://doi.org/10.1007/BF00574446

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  • DOI: https://doi.org/10.1007/BF00574446

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