Geminal functional theory application

The mechanism can be best understood within the framework of the conventional theory of radical chain kinetics, provided that certain of the usual simplifying assumptions are omitted. A solution is given to the problem of steady-state polymerization rate as a function of monomer and initiator concentration, taking into account termination reactions of primary radicals and recombination of geminate chains arising from the same initiation event. This model is shown to account for the kinetic data reported herein. With appropriate rate constants it should be generally applicable to radical polymerizations. 

Kapuy E (1967) The Physical Society of Japan (eds). Applicability of almost strongly orthogonal geminals in many-electron wave function. Series in Selected Papers in Physics, Theory of Molecular Structure II... 

We will employ a set of n localized pair functions h = h, h2,. ..hn) or so-called geminals, obtained from appropriate pairings of the fermionic basis functions spanning the appropriate spin orbital space under consideration. In our specific application to relativity theory, the selection will be the aforementioned particle-antiparticle basis functions. The following transformations, which are not part of the original ODLRO development, will be found to be valuable not only for the... 

The perturbation theory has widely been used in quantum chemistry to account for the dynamical electron correlation in single Slater [i.e., Hartree-Fock (HF)] and multideter-minantal states [1]. Suijdn has woiked on the perturbation theories for both HF and non-HF references. For non-HF reference functions, he and his cowoikers proposed a series of multiconfiguration perturbation (MCPT) theories [2-6]. Because the MCPT theories are applicable to any reference functions, they have occasionally been applied to the antisymmetric product of strongly orthogonal geminals wave functions [7-9]. 

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