IONIZATION ENERGIES OF CONJUGATED HYDROCARBONS
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Date
1960
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Publisher
Ohio State University
Abstract
Ionization energy calculations have been made which attempt to include three effects inherently neglected in the application of Koopmans’ Theorem to conjugated hydrocarbons. These effects are: (1) Effect of $\pi$-electron ionization on the $\sigma$-framework. (2) Change in C $2p_{2}$ basis functions upon ionization. (3) Construction of a new Hartree-Fock Hamiltonian for the ionized state and subsequent reminimizatin. The Pariser-Parr formulation in terms of semi-empirical electron repulsion integrals and differential overlap was assumed. For the reminimization of the ionized state $Roothaan’s^{1}$ generalized SCF approach is being used. The results of the change in basis functions are as follows: [FIGURE] The calculated change in $\sigma$-bond energy is $-0.8$ c.v. for the above cases. The effect of reminimization on the ionized state will be discussed.
Description
$^{1}$ C. C. J. Roothaan, to be published, Revs. Mod. Phys.
Author Institution: Whitmore Chemical Laboratory, The Pennsylvania State University
Author Institution: Whitmore Chemical Laboratory, The Pennsylvania State University