2.1. Faddeev-Merkuriev Integral Equations
The Hamiltonian of an atomic three-body system is given by
where
is the three-body kinetic energy operator and
denotes the Coulomb interaction of each subsystem
. We use the usual configuration-space Jacobi coordinates
and
, where
is the distance between the pair
and
is the distance between the center of mass of the pair
and the particle
α. The potential
, the interaction of the pair
, appears as
. In an atomic three-body system, two particles always have the same sign of charge. Without loss of generality, we can assume that they are particles 1 and 2, and thus
is a repulsive Coulomb potential.
The wave function of a three-particle system is very complicated. It exhibits different asymptotic behaviors reflecting the possible asymptotic fragmentations. In the Faddeev approach we split the wave function into components such that each component describes only one kind of asymptotic fragmentation [
3]. The components satisfy a set of coupled equations, the Faddeev equations.
The Hamiltonian (
1) is defined in the three-body Hilbert space. Therefore, the two-body potential operators are formally embedded in the three-body Hilbert space,
where
is a unit operator in the two-body Hilbert space associated with the
coordinate.
The Coulomb potential is a long range potential as it modifies the motion even at asymptotic distances. On the other hand, it also possesses some features of a short-range potential as it correlates the particles strongly and supports two-body bound states. These two properties are contradictory and require different treatments. In Merkuriev’s approach the three-body configuration space is divided into different asymptotic regions [
7]. The two-body asymptotic region
is defined as a part of the three-body configuration space where the conditions
with parameters
,
and
are satisfied. It has been shown that in
the short-range character of the Coulomb potential prevails, while in the complementary region the long-range character of the Coulomb potential becomes dominant.
Therefore, we split the Coulomb potential in the three-body configuration space into short-range and long-range parts
The splitting is carried out with the help of a splitting function
,
The function
vanishes asymptotically within the three-body sector, where
, and approaches 1 in the two-body asymptotic region
, where
. As a result, in the three-body sector, the short-range potential
vanishes and long-range potential
approaches
. In practice, the functional form
is used. Typical shapes for
and
are shown in
Figure 1 and
Figure 2. In fact, these parameters were adopted in our
calculations. We can see that
is a valley which opens up as
goes to infinity and becoming shallower and shallower. Finally, in the
limit there is no two-body bound state in
.
The Coulomb potential
is repulsive. So, it does not support bound states and there are no two-body channels associated with this fragmentation. Consequently, the entire
can be considered as a long-range potential. Then the long-range Hamiltonian is defined as
and the three-body Hamiltonian looks like an ordinary three-body Hamiltonian with only two short range interactions
So, we split the wave function into two components only
Then for components, we have the set of Faddeev equations,
where
By adding these two equations we recover the original Schrödinger equation. So, the Faddeev procedure is a clever way of solving the quantum mechanical Schrödinger equation. We can write these differential equations into an integral equation form
where
. With Merkuriev’s procedure Faddeev’s aim is achieved for the Coulomb potential as well. Now each component describes only one kind of asymptotic fragmentation.
If particles 1 and 2 are identical particles, the Faddeev components
and
, in their own natural Jacobi coordinates, must have the same functional forms
On the other hand, by interchanging particles 1 and 2, we have
where
, depending the total spin of the two identical particles. So,
and
are not independent, and to determine one of them we need only one equation
As we can see, we can easily incorporate the identity of particles into the Faddeev formalism, and this even leads to a considerable simplification of the equations.
2.2. Solution Method
In order that we can solve the Faddeev-Merkuriev integral equations we represent them in Coulomb–Sturmian (CS) basis. The CS functions are given by
where
L denotes the Laguerre polynomials,
l is angular momentum,
n is the radial quantum number and
b is a parameter. With
, the orthogonality and completeness relations take the forms
and
The three-body Hilbert space is a direct product of two-body Hilbert spaces, so, as a basis, we may take the angular-momentum-coupled direct product of the two-body bases,
where
and
are associated with the coordinates
and
, respectively. With this basis, the completeness relation takes the form (with angular momentum summation implicitly included)
We insert a unit operator into the Faddeev Equations (
13)
and keep
N finite. This amounts to approximating
in the three-body Hilbert space by a separable form
where
. In general, we can calculate these matrix elements numerically. The completeness of the CS basis guarantees the convergence of the expansion with increasing
N and angular momentum channels.
This approximation turns the homogeneous Faddeev-Merkuriev equation into a matrix equation for the component vector
where
The Green’s operator
is too complicated for a direct evaluation. However, in the Faddeev-Merkuriev equation it generates only
α-type asymptotic configurations where particles
β and
γ form bound or scattering states. Therefore, in this region of the three-body configuration space
can be linked to a simpler Green’s operator
where
and
with
Here . This way is of short range type, and can be approximated on the CS basis as before.
In our Jacobi coordinates, the three-particle kinetic energy can be written as a sum of two-particle free Hamiltonians
Thus the Hamiltonian
of Equation (
27) appears as a sum of two two-body Hamiltonians acting on different coordinates
where
and
. So,
is a resolvent of the sum of two commuting Hamiltonians
and
. Such resolvents can be expressed as a convolution integral of two-body Green’s operators
where
and
. The contour
should be taken in a counterclockwise direction around the singularities of
such that
is analytic on the domain encircled by
. So, to calculate the matrix elements
, we need to calculate a contour integral of the two-body Green’s matrices
and
. Those two-body Coulomb Green’s matrix elements can be calculated analytically for complex energies by continued fractions [
8]. This is an exact representation of
and
, consequently the thresholds are at the exact locations with the proper Coulomb degeneracy.
In this work, we calculate the negative energy resonances of the
three-body system. We need to solve (
16) such that in
we have the
pair. So,
is a Coulomb Green’s operator with a branch-cut on the
interval and accumulation of infinitely many bound states at zero energy. On the other hand
is absent and
is a free Green’s operator with branch-cut singularity on the
interval. The resonances are at
. First, we need to formulate
, with
, then we need continue analytically to
. For this purpose we take the contour of
Figure 3. With
the singularities of
and
are well separated and the contour encircles the spectrum of
without touching the singularities of
. Then we change the contour analytically as shown in
Figure 4. The contour encircles some low-lying singularities of
resulting in its residue, while the other part of the contour is deformed to an integration along a straight line parallel to the imaginary axis. Now, we can take the
transition. By doing so, the poles of
submerge into the second Riemann sheet of
but the contour stays away from the singularities of
(
Figure 5).
In calculating the three-body Coulomb Green’s matrix
the mathematical condition for the integral in Equation (
30) is that the contour
should encircle the spectrum of one of the two-body Green’s operators without incorporating the spectrum of the other. In References [
1,
2] the contour was taken such a way that it encircled the singularities of
. However, for resonant-state energies, the bound-state poles of
penetrate into the continuous spectrum of
. Then to meet the requirement for the contour
, the path around the spectrum of
had to be taken in such a way that it descends down into the unphysical Riemann sheet. However, the integration on the unphysical sheet is rough, the Green’s matrix exhibits violent changes, and this is getting even worse for broader resonances as the contour dives deeper into the second sheet. A singularity is always very prominent, so this numerical inaccuracy does not eliminate the resonance poles and does not mask the whole phenomenon, but it makes the identification of individual resonances, especially the broad ones, less trustworthy. The contour adopted here avoids this pitfall. No integration goes on the unphysical sheet, the path of integration is far away from any singularities, so we get very reliable results with just a few integration points.