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 constructive approach for deriving a quantum field chemistry (QFC) is proposed. As a matter of fact, the approach is a direct application of the concept of spontaneously broken symmetry of a free-electron-field vacuum to the exact definition of a condensed-state chemical microstructure. The main idea is to identify the properly modified ground states of the vacuum with ground states of some compact quasi-molecular systems condensed in a set of “kink”-bounded molecular {vα} subspaces. Phase transitions of the electron vacuum are as usually expressed in terms of quantum order parameter set {φα1(x) = [ρα1(x)]1/2 exp(iλα)}, which defines a single electron densities ρα1(x)=nα(x)/Nα (here Nα=∫nα(x) dx) in exact molecule ground states ρα1(x)=|α1(x)|2. The order parameters are obtained by the self-consistent procedure of minimizing the ground-state energy Eα=Nα∊α-1(N) for each open molecular “compacton” with respect to the number of electrons Nα and an average single-electron energy ∊α-1(Nα). Account is taken of topological definitions of the various molecular constituents: atoms, atomic functional groups, molecules, and their clusters. The stability of diverse clusters is investigated by the method of approximating quasi-particle density functional (AQDF). It gives particular attention to the description of peculiar intermolecular clusters (Mn) composed with single-atom molecules (M1=A). Such clusters may be used to simulate some active centers that bear the responsibility for strong effects of nonlinearity and dissipation in condensed states. Some results of AQDF-calculation of small active Rh-clusters (n=2, 3, 4) are taken under consideration to illustrate that such clusters resemble neither fragments of bulk solids nor molecules in a gas.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560380603
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