Jicun Li
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Jicun Li has a total of 3 co-authors. Here are the top co-authors by number of shared publications:
- Judith Herzfeld
Brandeis University
1 shared publication - Pinyuan Li
Department of Chemistry, Emory University, Atlanta, 30322, Georgia
1 shared publication - Xinrui Song
Department of Biomedical Engineering and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, NY, USA
1 shared publication
Latest Publications
- Open Access
- 1 December 2021
- Published by Wiley in ChemistryOpen
- Vol. 10 (12) , 1197-1201
Bending the Curve: Molecular Manifestations of Electron Antisymmetry
As very light fermions, electrons are governed by antisymmetric wave functions that lead to exchange integrals in the evaluation of the energy. Here we use the localized representation of orbitals to decompose the electronic energy in a fashion that isolates the enigmatic exchange contributions and characterizes their distinctive control over electron distributions. The key to this completely general analysis is considering the electrons in groups of three, drawing attention to the curvatures of pair potentials, rather than just their amplitudes and slopes. We show that a positive curvature at short distances is essential for the mutual distancing of electrons and a negative curvature at longer distances is essential to account for the influence of lone pairs on bond torsion. Neither curvature is available in the absence of the exchange contributions. Thus, although exchange energies are much shorter range than Coulomb energies, their influence on molecular geometry is profound and readily understood.
- 1 December 2021
- Published by Wiley in ChemistryOpen
- Vol. 10 (12) , 1197-1201
Open AccessBending the Curve: Molecular Manifestations of Electron Antisymmetry
As very light fermions, electrons are governed by antisymmetric wave functions that lead to exchange integrals in the evaluation of the energy. Here we use the localized representation of orbitals to decompose the electronic energy in a fashion that isolates the enigmatic exchange contributions and characterizes their distinctive control over electron distributions. The key to this completely general analysis is considering the electrons in groups of three, drawing attention to the curvatures of pair potentials, rather than just their amplitudes and slopes. We show that a positive curvature at short distances is essential for the mutual distancing of electrons and a negative curvature at longer distances is essential to account for the influence of lone pairs on bond torsion. Neither curvature is available in the absence of the exchange contributions. Thus, although exchange energies are much shorter range than Coulomb energies, their influence on molecular geometry is profound and readily understood.