Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1510.08221 · The Journal of Chemical Physics

Communication: Three-electron coalescence points in two and three dimensions

Pierre‐François Loos, Evelyn Mannix, Peter M. W. Gill

Published Nov 11, 2015• 8 citations
arXivHTMLPDF

Abstract

The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature of the wave function is characterized by the appearance of logarithmic terms, reminiscent of those that appear as both electrons approach the nucleus of the helium atom. The explicit form of these singularities is given in terms of the interelectronic distances for a doublet and two quartet states of three electrons in a harmonic well.

DOI
10.1063/1.4935374

Related papers

Two-electron atom with a screened interaction

Charles Andrew Downing

We present analytical solutions to a quantum-mechanical three-body problem in three dimensions, which describes a heliumlike two-electron atom. Similarly to Hooke's atom, the Coulombic electron-nucleus interaction potentials are replaced by harmonic potentials. The electron-electron interaction potential is taken to be both screened (decaying faster than the inverse of the interparticle separation) and regularized (in the limit of zero separation). We reveal the exactly solvable few-electron ground state, which explicitly includes electron correlation, for certain values of the harmonic containment.

arXiv:1702.03960•Physical Review A•Feb 6, 2017•17 citations

Identical particles and atomic structure

A.P. French, Edwin F. Taylor

Extending the one-particle Schrodinger equation from one to three spatial dimensions enabled us to describe electron states in the hydrogen atom and in other hydrogen-like systems. This chapter generalizes the Schrodinger equation from one to two and then to many particles bound as a single system. For all particles of half-integral spin, the total wave function, as for electrons, is always antisymmetric with respect to interchange, whereas with all particles of integral spin the total wave function is always symmetric. The chemical and spectroscopic characteristics of an element depend on the details of the quantum state of its outermost electrons. The chemical valence depends upon the extent to which the total number of electrons in an atom represents an excess or a deficit with respect to the more stable configuration of a completed shell. The Schrödinger equation for helium contains no explicit mention of the spin states of the electrons.

Routledge eBooks•May 11, 2018•0 citations

The triplets of helium

J. Arthur Gaunt

Abstract A theory of the helium atom was developed by Heisenberg, following his famous principle of “resonance.” His work is based upon Schrodinger’s equation, and in order to allow for the spin of the electrons he introduces extra energy terms, expressing the classical energy of two appropriate magnets. It is the perturbation by this spin energy which produces the triplet separations. Heisenberg’s calculation of these separations is open to three criticisms: (1) He assumes that certain simple forms are correct first approximations to the wave-functions; whereas, owing to degeneracy, it is necessary to take linear combinations of these forms. (2) He estimates the mean values of the spin energy by means of a model built up of precessing vectors. (3) He neglects the radius of the inner orbit in comparison with that of the outer orbit, even when the principal quantum number of the latter is only 2; this is the least satisfactory of several necessary simplifications. Schrödinger’s equation is likely to be supplanted as the foundation of wave-mechanics by the equation recently put forward by Dirae. This fits the spin of the electron neatly into the theory of relativity, and produces the doublets of the hydrogen-like atom in a beautiful manner. Dirac’s q-number theory has been translated into wave-mechanics by Darwin. Apart altogether from the above criticisms of Heisenberg, it seemed expedient to proceed to the theory of an atom with two electrons on the basis of the new equation. Calculations which are independent of the spin, such as the approximate energylevels, and the separation between ortho- and para-terms, are the same on either theory, and are not the concern of this paper. We deal here with spin effects, such as the fine structure of the triplets and intercombinations between ortho- and para-states.

Proceedings of the Royal Society of London Series A Containing Papers of a Mathematical and Physical Character•Feb 1, 1929•121 citations

Exact quantum solutions of extraordinary N -body problems

D. Lynden-Bell, R. M. Lynden-Bell

The wave functions of boson and fermion gases are known even when the particles have harmonic interactions. Here we generalize these results by solving exactly the N–body Schrödinger equation for potentials V that can be any function of the sum of the squares of the distances of the particles from one another in three dimensions. For the harmonic case that function is linear in r2. Explicit N–body solutions are given when U(r) = –2Mh–2V(r) = 𝛇r–1 – 𝛇2r–2. Here M is the sum of the masses and r2 = 1/2 M–2ΣmImJ(xI – xJ)2. For general U(r) the solution is given in terms of the one– or two–body problem with potential U(r) in three dimensions. The degeneracies of the levels are derived for distinguishable particles, for bosons of spin zero and for spin 1/2 fermions. The latter involve significant combinatorial analysis which may have application to the shell model of atomic nuclei. For large N the fermionic ground state gives the binding energy of a degenerate white dwarf star treated as a giant atom with an N–body wave function. The N–body forces involved in these extraordinary N–body problems are not the usual sums of two–body interactions, but nor are forces between quarks or molecules. Bose–Einstein condensation of particles in three dimensions interacting via these strange potentials can be treated by this method.

arXiv:cond-mat/9904019•Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences•Sep 8, 1999•11 citations

Scaled Schrödinger Equation and the Exact Wave Function

Hiroshi Nakatsuji

We propose the scaled Schrödinger equation and the related principles, and construct a general method of calculating the exact wave functions of atoms and molecules in analytical forms. The nuclear and electron singularity problems no longer occur. Test applications to hydrogen atom, helium atom, and hydrogen molecule are satisfactory, implying a high potentiality of the proposed method.

Physical Review Letters•Jul 1, 2004•108 citations

Wave functions and two-electron probability distributions of the Hooke’s-law atom and helium

D.P. O'Neill, Peter M. W. Gill

The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function.

Physical Review A•Aug 21, 2003•52 citations
The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature of the wave function is characterized by the appearance of logarithmic terms, reminiscent of those that appear as both electrons approach the nucleus of the helium atom. The explicit form of these singularities is given in terms of the interelectronic distances for a doublet and two quartet states of three electrons in a harmonic well.
We present analytical solutions to a quantum-mechanical three-body problem in three dimensions, which describes a heliumlike two-electron atom. Similarly to Hooke's atom, the Coulombic electron-nucleus interaction potentials are replaced by harmonic potentials. The electron-electron interaction potential is taken to be both screened (decaying faster than the inverse of the interparticle separation) and regularized (in the limit of zero separation). We reveal the exactly solvable few-electron ground state, which explicitly includes electron correlation, for certain values of the harmonic containment.
Extending the one-particle Schrodinger equation from one to three spatial dimensions enabled us to describe electron states in the hydrogen atom and in other hydrogen-like systems. This chapter generalizes the Schrodinger equation from one to two and then to many particles bound as a single system. For all particles of half-integral spin, the total wave function, as for electrons, is always antisymmetric with respect to interchange, whereas with all particles of integral spin the total wave function is always symmetric. The chemical and spectroscopic characteristics of an element depend on the details of the quantum state of its outermost electrons. The chemical valence depends upon the extent to which the total number of electrons in an atom represents an excess or a deficit with respect to the more stable configuration of a completed shell. The Schrödinger equation for helium contains no explicit mention of the spin states of the electrons.
Abstract A theory of the helium atom was developed by Heisenberg, following his famous principle of “resonance.” His work is based upon Schrodinger’s equation, and in order to allow for the spin of the electrons he introduces extra energy terms, expressing the classical energy of two appropriate magnets. It is the perturbation by this spin energy which produces the triplet separations. Heisenberg’s calculation of these separations is open to three criticisms: (1) He assumes that certain simple forms are correct first approximations to the wave-functions; whereas, owing to degeneracy, it is necessary to take linear combinations of these forms. (2) He estimates the mean values of the spin energy by means of a model built up of precessing vectors. (3) He neglects the radius of the inner orbit in comparison with that of the outer orbit, even when the principal quantum number of the latter is only 2; this is the least satisfactory of several necessary simplifications. Schrödinger’s equation is likely to be supplanted as the foundation of wave-mechanics by the equation recently put forward by Dirae. This fits the spin of the electron neatly into the theory of relativity, and produces the doublets of the hydrogen-like atom in a beautiful manner. Dirac’s q-number theory has been translated into wave-mechanics by Darwin. Apart altogether from the above criticisms of Heisenberg, it seemed expedient to proceed to the theory of an atom with two electrons on the basis of the new equation. Calculations which are independent of the spin, such as the approximate energylevels, and the separation between ortho- and para-terms, are the same on either theory, and are not the concern of this paper. We deal here with spin effects, such as the fine structure of the triplets and intercombinations between ortho- and para-states.
The wave functions of boson and fermion gases are known even when the particles have harmonic interactions. Here we generalize these results by solving exactly the N–body Schrödinger equation for potentials V that can be any function of the sum of the squares of the distances of the particles from one another in three dimensions. For the harmonic case that function is linear in r2. Explicit N–body solutions are given when U(r) = –2Mh–2V(r) = 𝛇r–1 – 𝛇2r–2. Here M is the sum of the masses and r2 = 1/2 M–2ΣmImJ(xI – xJ)2. For general U(r) the solution is given in terms of the one– or two–body problem with potential U(r) in three dimensions. The degeneracies of the levels are derived for distinguishable particles, for bosons of spin zero and for spin 1/2 fermions. The latter involve significant combinatorial analysis which may have application to the shell model of atomic nuclei. For large N the fermionic ground state gives the binding energy of a degenerate white dwarf star treated as a giant atom with an N–body wave function. The N–body forces involved in these extraordinary N–body problems are not the usual sums of two–body interactions, but nor are forces between quarks or molecules. Bose–Einstein condensation of particles in three dimensions interacting via these strange potentials can be treated by this method.
The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function.