Thomas H. Spurling, David Alan Winkler
Abstract
A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.
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A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.
Key concepts: CNDO/2, Ab initio quantum chemistry methods, Computational chemistry, Chemistry, Ab initio, Molecular orbital, Quantum chemistry, Molecule