Skip navigation
Skip navigation

Nodal surfaces and interdimensional degeneracies

Loos, Pierre-Francois; Bressanini, Dario

Description

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...[Show more]

dc.contributor.authorLoos, Pierre-Francois
dc.contributor.authorBressanini, Dario
dc.date.accessioned2018-11-29T22:52:53Z
dc.date.available2018-11-29T22:52:53Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/152307
dc.description.abstractThe 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.
dc.format.mimetypeapplication/pdf
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.subjectKeywords: Physical chemistry; Electronic systems; Four electrons; Interacting waves; Molecular systems; Nodal surface; Wave functions
dc.titleNodal surfaces and interdimensional degeneracies
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume142
dc.date.issued2015
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor020403 - Condensed Matter Modelling and Density Functional Theory
local.identifier.ariespublicationa383154xPUB2469
local.type.statusPublished Version
local.contributor.affiliationLoos, Pierre-Francois, College of Science, ANU
local.contributor.affiliationBressanini, Dario, Università dell’Insubria
local.bibliographicCitation.issue21
local.bibliographicCitation.startpage214112
local.bibliographicCitation.lastpage214112
local.identifier.doi10.1063/1.4922159
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2018-11-29T07:49:42Z
local.identifier.scopusID2-s2.0-84930958434
local.identifier.thomsonID000355931800068
dcterms.accessRightsOpen Access
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Loos_Nodal_surfaces_and_2015.pdf3.6 MBAdobe PDFThumbnail


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator