Geometrical properties of nodal surfaces of many‐electron wave functions

Abstract

ABSTRACT:Hypothesis of the exclusion of equipotential surfaces for many-electron wave functions (MWF) has been enunciated. This hypothesis clarifies the physical meaning of the Pauli exclusion principle and opens the way for future progress of new quantum-chemical methods for the construction of approximate MWFs differing from the traditional Hartree-Fock approximation. The equipotential surface exclusion principle has been tested on traditional representative "test systems" of quantum mechanics: the helium atom, the lithium atom, and the hydrogen molecule. Judging by the results of these tests, the use of the suggested approach can lead to a considerable increase in the efficiency of high-accuracy quantum-chemical calculations.

Nodal surfaces of the wave functions of the hydrogen molecule in the triplet state 3Σu +

“…10, 11 Of course, the HPES should be comprehensively test ed and developed; probably, it should be revised or modi fied in some way. However, in any case the formulation of the HPES itself is topical and its consideration will enrich the experience of quantum chemists in search for funda mentally new non Hartree-Fock approaches.…”