The PM0 method for analysis of structural features of polycyclic aromatic hydrocarbons relevant to asphaltenes
Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation (I$ of polycyclic aromatic hydrocarbons (PAH) as well as their localization (EL) and bislocalization (E,,) energies. These calculations give theoretical support to experimental ev...
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2015
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| Online Access: | http://hdl.handle.net/10872/11573 |
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