A new version of inclusion of overlap charges in .OMEGA.-technique. .PI.-Bond energies, heats of formation, and resonance energies of conjugated hydrocarbons.

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概要

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• With systematic approximations to Roothaan equation it has been possible to deduce the IOC-ω-technique (inclusion of overlap charges in ω-technique) which apparently approximates the SCF-equations by bringing in an approximate correction for the two center-two electron repulsion integrals and represents a better version of PPP (Pariser-Parr-Pople) method by involving the hybrid integrals which have been completely neglected in PPP-approximations. In the present communication a new version of IOC-ω-Technique has been used for evaluating the π-bond energies, heats of formation and resonance energies of some conjugated hydrocarbons. The calculated values are found to be in excellent agreement with the experimental data and with some previously calculated values.

• 公益社団法人 日本化学会の論文

著者

• Srivastava Arun

  Department of Chemistry, University of Allahabad

• Lal Krishna

  Department of Chemistry, University of Allahabad

• Tewari Vindhya

  Department of Chemistry, University of Allahabad

関連論文

• A new version of inclusion of overlap charges in .OMEGA.-technique. .PI.-Bond energies, heats of formation, and resonance energies of conjugated hydrocarbons.
• Disproportionation of Carbon Monoxide on the Surface of Titanium and Vanadium Clusters.

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