ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A new quantal approach to the problem of chemical reactions, of the type A + BC → AC + B, is proposed. The general formalism is based on a change of representation for the Hamiltonian system, such that in the new (ideal space) representation the transformed Hamiltonian may present, simultaneously, information on both the “reactants” and the “products” of the dynamical process. The change of representation is carried out by means of a unitary transformation that physically corresponds to creating bound BC and AC molecules, respectively, starting from free atoms. The transformation is explicitly realized by using models available in the literature, and the ideal space Hamiltonian is fully obtained, showing that it contains, in its structure, all the channels (inelastic, reactive, dissociative, etc.) available to the system. A discussion of the dynamics, at the light of the new Hamiltonian, seems to indicate that the theory will be particularly suited for numerical applications to the problem of chemical reactions and, more generally, that it may lead to a “unified” approach for both the subreactive and rearrangement regimes, in atom-diatom encounters.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270103
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