Molecular structural formulas as one-electron density and Hamiltonian operators: The VIF method extended

Authors :: Alia, Joseph D.
Source :: Journal of Physical Chemistry A. March 29, 2007, Vol. 111 Issue 12, p2307, 12 p.
Publication Year :: 2007
Abstract: A general interpretation is provided for the valency interaction formula (VIF), which applies for VIF pictures as one-electron Hamiltonian operators as well as VIF pictures as one-electron density operators. The VIF method has provided the accurate VIF pictures for hydrocarbons and it can also be used to predict thermal barriers to chemical reactions.

Subjects :: Hamiltonian function -- Usage
Valence -- Research
Molecular structure -- Research
Chemicals, plastics and rubber industries

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