Skyrme Hartree-Fock calculations for the a-decay Q values of superheavy nuclei

INTRODUCTION

The existence and decay properties of superheavy nuclei are one of the most fundamental problems
in nuclear physics. There are now new data that confirm the existence of Z = 111 and 112, and
their connection to lighter decay chains. The first data for Z = 114 and Z = 116 also exist, with
suggested A = 288 and A = 292, respectively, but the A values are not certain since the connection
to lighter nuclei is not known. Theoretical models for superheavy nuclei have evolved from the
macroscopic-microscopic models such as the finite-range droplet model with shell corrections to
the fully microscopic deformed Hartree-Fock (HF) models such as those presented in Refs (6,7).
In addition to their intrinsic many-body nuclear structure importance, theoretical models for the
prediction of the decay properties of the superheavy nuclei are important when designing the
experiments since the techniques used will depend on the half-life and decay mode.

In this paper, we present a new set of Hartree-Fock results for a-decay Q values of superheavy
nuclei. A global formula is used to calculate the half-lives. Our calculations are based upon a
different computational program for solving the axial-symmetric HF equations and the Skyrme
interaction SKX. The reason for exploring results with another Skryme interaction beyond those
used previously in Refs (6,7) is that the a-decay Q-value systematics are sensitive to the spherical
and deformed shell effects, which depend upon the underlying parameters of the Hamiltonians.
There are several modern Skyrme parameter sets available, each of them determined with a
different weighting and emphasis on the existing nuclear structure properties.

The SLy4 parameters (9) used in Ref. (6) and the MSk7 (7) parameters take into account the overall
spacing of the single-particle states, such as those in 208Pb. (In particular, it is common to constrain
the Skyrme parameters to give an effective mass of unity, which is required by the observed level
spacing). However, the SKX interaction (8) explicitly incorporates most of the observed single-
particle levels in 208Pb into the dataset that was used to determine the parameter values. Another
difference between the three Skyrme parametrizations is the treatment of the Coulomb exchange
contribution. In the SKX force this term is neglected, but most of its effect on the binding energies
is effectively included in the terms for the central potential by a refit of the Skyrme parameters.
This Q values obtained with the SKXce Hamiltonian (8) (which includes the Coulomb exchange
interaction) are essentially the same as those obtained with SKX.

The single-particle energies for some proton and neutron particle states above the Fermi surface
in 208Pb are compared in Table I. They were calculated with the parameters of the three forces with
our code. Our results for the SLy4 force agree very well with the level energies as shown in Fig. 5
of Ref (9). All of the calculations have some disagreement with the experiment; however, SKX
has the best overall agreement with the experiment. It is important to explore the model
dependences of the HF results for the binding energies of nuclei above 208Pb.

In Section II, we will briefly discuss the computational method for the binding energies and single-
particle spectra for axial-symmetric nuclei in the HF approximation. In Section III, the results for
a-decay Q values and lifetimes will be presented and discussed. The region of the chart of nuclides
covered by our calculations is shown in Figure 1. This includes the region just above 208Pb where
the a-decay Q values are measured, and extends up to the assumed spherical magic numbers of Z
= 126 and N = 184 for the superheavy predictions.

figure 1. Chart of the nuclides for even-even nuclei with N>138 and Z>86. Solid squares denote
nuclei with the experimentally known masses. Nuclei discussed in this paper are located on the
solid lines with constant N- Z (indicated by the numbers). Open circles indicate proton-unbound
nuclei in the SKX parametrization.

METHOD OF CALCULATION

There are several methods available for solving the Schrodinger equation for the single-particle
wave functions ϕ in a Skyrme-type potential with axial symmetry. Often a cylindrical coordinate
system is chosen and the wave functions are expanded in a deformed harmonic oscillator basis
with carefully adjusted oscillator strengths. Then the Hamiltonian is diagonalized in an
appropriately truncated space of basis states. Here, we solve the Schrodinger equation for ϕ in
coordinate space with a spherical basis for the angular part of the wave function. In this approach,
there is a smooth transition to the case of spherical nuclei where the wave function simplifies
considerably.

The single-particle wave functions of protons (q = +1) and neutrons (q = -1) in a deformed nucleus
with axial symmetry are specified by three quantum numbers: the parity π = ±1, the principal
quantum number n = 1,2, . . . , and the projection of the total angular momentum on the symmetry
1 3
axis Ω = ± 2, ± 2,... . We expand the wave functions in coordinate space.

(1)

with the radial wave functions fqπnKΩ(r) and vector spherical harmonics which are obtained by
1
coupling the orbital angular momentum l of the spherical harmonics Ylm and the spin s = 2 of the

spinors Xsv to the total angular momentum j. The index K of the vector spherical harmonic of Eq.
(2) specifies j = |K|

1 1
-2, with l = K - 1 for k>0 and l = -K for K<0. The sum in Eq. (1) runs over all K with |k| ≥ |Ω|+ 2 ,

where

K ɛ {1,-2,3,-4, . . . } for positive parity states and K ɛ {-1,2,-3,4, . . . } for negative parity states.
The Schrodinger equation for ϕqπnΩ leads to a set of coupled differential equation for the radial
wave functions fqπnKΩ (r) for all allowed K . In the actual calculation, only the contributions with
1 25
|Ω|+ ≤ |K| ≤ |Ω|+ are considered. The radial wave functions are discretized on a grid with a
2 2

step size of h = 0.2 fm inside an interval [0,R] with maximum radius R = (1.25A1/3 + 12) fm for a
nucleus with A nucleons. Derivatives are represented by five-point formulas.

(2)

Particle densities ϱq , kinetic energy densities Tq , and spin-current densities Jq appearing in the
Skyrme Hartree- Fock potentials and the energy density are easily calculated from the single-
particle wave functions ϕqπnΩ. For example, proton and neutron single-particle densities are given
by the multipole expansion.

(3)

Where

(4)

With coefficients

(5)
The occupation probabilities WqπnΩ in each state are determined by the BCS calculation. Only even
values of L appear in the sum of Eq. (3) and contributions 0 ≤ L ≤ 10 are considered in the
calculation. The nonradial contributions of the spin-current density are neglected in the calculation.

The binding energy of nucleus with A nucleons and Z protons in its ground state is calculated from

(6)

With the mean-field contribution

(7)

which is obtained by integrating the Skyrme Hartree-Fock energy density H(r) over the spatial
coordinates. The pairing energy in the BCS approach is given by.

Figure. 2. Q value for a decay as a function of the neutron number N connected by lines for the
given Z values. The experimental values are shown by the solid circles. The results from the SKX
deformed HF calculations are given by the open circles.

(8)

The pairing strength is G+1 = 1.9/ √𝐴 MeV for protons and G-1 = 1.2/ √𝐴 MeV for neutrons,
respectively. These values were obtained from a fit to the experimental pairing gaps of N = 146
isotones and Z = 92 isotopes. Only bound states are considered in the determination of the
occupation probabilities WqπnΩ in the BCS calculation. The correction for the center-of-mass
motion

(9)

is the same harmonic oscillator approximation as for spherical nuclei in the SKX parametrization.
The rotational correction is approximated by.

(10)

where Ψ is the many-body wave function of the nucleus in the BCS ground state. The moment of
inertia Ix for the rotation around the x axis is calculated in the cranking model.

Figure 3. Q value for a decay as a function of the neutron number N for even-even nuclei located
on the solid lines of Figure 1. Predictions from the finite-range droplet model (open diamonds
represent FRDM), and two Skyrme Hartree-Fock parametrizations (open squares represent MSk7
and open circles represent SKX) are compared with the experimental data (solid circles). Different
decay chains with the same value of N - Z (indicated by the numbers) are connected by solid lines
and shifted vertically by the amount (in MeV) shown in parentheses.

RESULTS

The deformed HF calculations give the binding energies for the nuclei above 208Pb. From these we
calculate the α-decay Q value, Qα =BE(A-4,Z-2) +BE(4,2) - BE(A,Z), where the experimental
value of BE(4,2) = 28.30 MeV is used for the a particle. The results for α-decay Q values for even-
even nuclei are shown in Figure 2. The purpose is to compare with the measured Q values as well
as to compare with the results based on the SLy4 interaction shown in Figure 1 of Ref. (6).
Comparison of the two figures shows that the results for SLy4 and SKX are remarkably similar,
even though they are based upon Skyrme parameter sets that are determined completely
independently. Both show good overall agreement with the experimental Q values [10] to within
a rms deviation of a few hundred keV, with the exception of a dip in the experimental Q values
around N = 152, which is not present in the theory. The largest deviation for SKX is for the Q
value for 256No at N = 154. We also show in Fig. 2 the comparison with the experimental Qα values
from the suggested placement of the Z = 116–114–112 decay chain (4). These also agree well with
the theory.

Further results are shown in Figure 3 as a function of neutron number and in Figure 4 as a function
of proton number. The points are connected in these figures for a given N-Z value in order to
emphasize how the Q values change in a given decay chain. Comparisons are made to the finite-
range droplet model (FRDM) (5) and to the deformed HF-BCS calculations based on the MSk7
Skyrme interaction. The Q values for the MSk7 interaction were calculated from the binding
energies as given in the table of Ref. (7). The results for SKX and MSk7 are very similar even for
the extrapolation to large N and Z. The FRDM results are similar to the HF in the region where
data are available, but become more different for the extrapolation to heavier nuclei.
Figure. 6. Single-particle energies of protons (a) and neutrons (b) above 220 MeV in even-even
nuclei with N-Z = 60 in the Skyrme Hartree-Fock calculation with the SKX parametrization. The
Fermi energies of protons and neutrons are denoted by open circles.

Much of the data for the superheavy nuclei are for oddeven decay chains. These are more difficult
to calculate and compare with the experiment, since the deformed level density is high and the
observed nuclei may be in isomeric states. These must be considered carefully. For this paper, we
compare with the Q values observed for the recently confirmed decay chain for N-Z = 53 starting
at 277112 in Figure 5. In the calculation we assume that the nucleus is in its lowest energy deformed
single-particle state. The results are also compared to the FRDM and MSk7 models. As in Figs. 3
and 4, the SKX and MSk7 results are close to each other and both are close to the experiment, with
perhaps SKX being in best agreement with the experiment. The FRDM results do not agree as well
in detail with the experiment. In the deformed HF, the jump in Q value between N = 161 and N =
163 observed in Fig. 5 comes from a deformed shell gap at N = 162 and Z = 108. These deformed
gaps are also found with the SLy4 interaction (6). We note that the semiempirical shell-model
mass approach (11) cannot and does not take into account these deformed shell gaps and cannot
reproduce any of the fine structures in the Q-value systematics.

The distribution of the single-particle energies for protons and neutrons is shown in Fig. 6 as a
function of the neutron number N in even-even nuclei for the N-Z = 60 decay chain. Nuclei with
small N are well deformed and become more and more spherical with increasing N. Proton and
neutron shell gaps are readily seen in both spherical and deformed nuclei. The proton Fermi energy
increases smoothly with increasing N and becomes positive for the nucleus with N = 188, which
is predicted to be proton unbound in the SKX parametrization. The neutron Fermi energy decreases
only slightly with increasing N. It crosses the well-defined shell gap at N = 162, which was
mentioned above.

Figure 7. Half-lives of even-even nuclei as a function of the neutron number N. Open symbols
indicate half-lives calculated with Eq. (4) with the experimentally measured Qα values or with Qα
values from the Audi-Wapstra mass extrapolation. Solid symbols denote the experimental half-
lives. Decay chains with constant N-Z value are connected by solid lines.

The α-decay half-life is important for determining how the α decay of superheavy nuclei competes
with fission. The extrapolated half-lives are also important for choosing the type of the
experimental techniques used for their identification. The main theoretical uncertainty for the
calculation of the assumed L = 0 decays of even-even nuclei is in the αdecay Q value. To calculate
the half-lives we use the empirical result obtained in Ref. (12).

(11)

In Fig. 7 we show the half-life calculated from Eq. (11) And from the experimental Q values @10#.
The results are compared to the experimental half-lives. The excellent agreement between the
experiment and the theory shows that preformation and decay systematics implied by Eq. (11) are
adequate for a determination of the a-decay half-life to within about a factor of three.

Figure. 8. Half-lives of even-even nuclei as a function of the neutron number N. Open ~solid!
symbols indicate half-lives calculated with Qα values from the SKX parametrization (experiment).
Decay chains with constant N-Z value are connected by solid lines. The experimental half-lives
from the suggested placement of the 292116 decay chain are shown by the cross-filled boxes.

The predictions for the half-lives of heavier nuclei based upon the theoretical Qα values from our
SKX calculation results are shown in Fig. 8. The agreement with the experiment is satisfactory
except with near N = 152 where the kink in the experimental half-lives is not reproduced by the
theory. The experimental half-lives for the suggested placement of the Z = 116 decay chain (4) are
also in reasonable agreement with the theory. One observes an island of relative stability starting
at N = 164 where the half-lives for Z = 53 remain at the msec level or longer until N = 174 where
they start to become shorter.

SUMMARY

We have presented a new calculation for the α-decay Q values for superheavy nuclei based upon
deformed Hartree-Fock calculations with the SKX Skyrme interaction. A different computational
method is used to carry out axially symmetric deformed calculations. An agreement with the
experimental data including the recently observed Z = 112, Z = 114, and Z = 116 decays is obtained
at the rms level of a few hundred keV. Deformed shell gaps at N = 162 and Z = 108 lead to jumps
in the Q values, which are consistent with the experiment. The Q values have been used to calculate
α-decay half-lives that are in reasonable agreement with the experiment. Predictions for the Q
values and half-lives up to the proton drip line at N = 184 and Z = 126 are made.