Geometrical Properties of Nodal Surfaces of Many-Electron Wave Functions

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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1809-1819, 2010