TY - JOUR
T1 - Nodal surfaces and interdimensional degeneracies
AU - Loos, Pierre François
AU - Bressanini, Dario
N1 - Publisher Copyright:
© 2015 AIP Publishing LLC.
PY - 2015/6/5
Y1 - 2015/6/5
N2 - The aim of this paper is to shed light on the topology and properties of the nodes (i.e., the zeros of the wave function) in electronic systems. Using the "electrons on a sphere" model, we study the nodes of two-, three-, and four-electron systems in various ferromagnetic configurations (sp, p2, sd, pd, p3, sp2, and sp3). In some particular cases (sp, p2, sd, pd, and p3), we rigorously prove that the non-interacting wave function has the same nodes as the exact (yet unknown) wave function. The number of atomic and molecular systems for which the exact nodes are known analytically is very limited and we show here that this peculiar feature can be attributed to interdimensional degeneracies. Although we have not been able to prove it rigorously, we conjecture that the nodes of the non-interacting wave function for the sp3 configuration are exact.
AB - The aim of this paper is to shed light on the topology and properties of the nodes (i.e., the zeros of the wave function) in electronic systems. Using the "electrons on a sphere" model, we study the nodes of two-, three-, and four-electron systems in various ferromagnetic configurations (sp, p2, sd, pd, p3, sp2, and sp3). In some particular cases (sp, p2, sd, pd, and p3), we rigorously prove that the non-interacting wave function has the same nodes as the exact (yet unknown) wave function. The number of atomic and molecular systems for which the exact nodes are known analytically is very limited and we show here that this peculiar feature can be attributed to interdimensional degeneracies. Although we have not been able to prove it rigorously, we conjecture that the nodes of the non-interacting wave function for the sp3 configuration are exact.
UR - http://www.scopus.com/inward/record.url?scp=84930958434&partnerID=8YFLogxK
U2 - 10.1063/1.4922159
DO - 10.1063/1.4922159
M3 - Article
SN - 0021-9606
VL - 142
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 21
M1 - 214112
ER -