Ea. Smolenskii et al., ROLE OF WAVE-FUNCTIONS NODAL SURFACES IN INTERPRETATION OF THE PAULI PRINCIPLE, Journal of chemical information and computer sciences, 36(3), 1996, pp. 402-408
Citations number
21
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Analysis of the relationship between the structure of the symmetrical
permutation group and the topological structure of the configuration s
pace makes it possible to perform complete separation of spin and spat
ial variables for multielectron wave functions. This separation of var
iables allows one to explain the role of nodal surfaces in interpretin
g and understanding the physical sense of the Pauli principle for syst
ems of fermions. The suggested hypothesis about the form of the nodal
surfaces permits one to find these surfaces a priori for arbitrary mul
tielectron systems. The use of nodal surfaces for constructing trial w
ave functions is demonstrated by the example of calculating the energy
of the Li atom in the ground state.