Problems In Quantum Chemistry Research Articles

The n‐electron problem and matrices representing the symmetric groups

AbstractThe application of the representation theory of symmetric groups to the solution of quantum chemical problems is discussed. This is done using matrices which do not represent Sn in the normal sense, but which are much simpler to calculate than the Yamanouchi‐Kotani representation. A complete discussion of the calculation of these matrices is given.

Application of variation perturbation theory to some one-center problems of quantum chemistry

Pseudo-neon molecules and pseudo-krypton complexes are discussed in the light of a recently reported theorem. It turns out that the total energy is at a minimum for smallest screening of the nuclear charge of the central atom. Both models lead to reasonable values for the ligand to central atom distance. The description of the binding in the pseudo-krypton complexes is reminiscent of the well known concept of Sidgwick.

Molecular Schrödinger Equation. II. Monte Carlo Evaluation of Integrals

A novel method for the evaluation of many-centered, polyelectronic integral matrices of the type which occur in quantum chemical problems is proposed.

Определение волновой функции молекулярных систем методом моментов

It is possible to determine an approximate wave function of a molecular system by the requirement that the wave function should be invariant under certain kinds of improvements. This possibility is used for developing a method for the determination of molecular wave functions. The method makes possiblea) to avoid a considerable part of the difficulties of integration of the usual quantumchemical calculations,b) to obtain in some cases qualitative information about the accuracy of the wave function in certain regions of the configurational space,c) to find relations between different variational methods used in quantumchemical calculations. It is remarkable, that almost all the variational methods applied so far to problems of quantum chemistry — e. g. the method of energy variation and the method of local energies — can be formulated also in terms of the present method.