Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 7, Pages 2505-2509Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp056090h
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A method for expressing the wave function in terms of Lewis structures is proposed and tested on the allyl cation. This computational scheme is called valence bond BOND (VBB). The compact VBB wave function gives consistent results with the breathing orbital valence bond method (BOVB) for the resonance energy of the allyl cation (54 and 55 kcal/mol for VBB and BOVB, respectively). The optimization of the or orbitals, in such a way they adapt to each resonance structure, makes use of the breathing orbital effect. It is shown that this breathing of the a frame is more efficient in the resonant hybrid than in the localized state, so that a resonance energy of 63 kcal/mol is obtained at this level of computation.
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