Zhang Jian-Ping

Relativistic Calculations for Be-like Iron

Relativistic configuration interaction calculations for the states of 1s22s2, 1s22s3l (l = s,p,d) and 1s22p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac–Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.

Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

The formation mechanism for the equilateral triangle structure of Li3 cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gous Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of -22.338 60 a.u at R = 5.82 a0. The total energy of Li3 when R approaches ∞ has the value of -22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Li3. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Li3 is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82 a0 stably with a stronger binding from the symmetrical interaction among the three lithium atoms.

Formation Mechanism and Binding Energy for Icosahedral Central Structure of He+13 Cluster*

The formation mechanism for the icosahedral central structure of the He13+ cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between two nuclei at the center and an apex of the icosahedral central structure. The result of the calculation has shown that the curve has a minimal energy -37.5765 (a.u.) at R=2.70a0. The binding energy of He13+ with respect to He+ +12He was calculated to be 1.4046 a.u. This means that the cluster of He13+ may be formed in an icosahedral central structure with strong binding energy.

Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of Cluster*

The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy . The binding energy of with respect to was calculated to be 0.8857 a.u. This means that the cluster of may be formed in the body-centered cubic structure of .

The Formation Mechanism and Binding Energy for the Octahedral Central Structure of the Cluster

The formation mechanism for the octahedral central structure of the cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The energy is a function of separation R between two nuclei at the center and an apex of the octahedral central structure. The result of the calculation shows that the curve has a minimal energy -19.7296 a.u. at R=2.40a0. The binding energy of with respect to +6He was calculated to be 0.6437 a.u. This means that the cluster of may be formed in the stable octahedral central structure with R=2.40a0.

The formation mechanism and the binding energy of the body-centred regular tetrahedral structure of He+5

We propose the formation mechanism of the body-centred regular tetrahedral structure of the He+5 cluster. The total energy curve for this structure has been calculated by using a modified arrangement channel quantum mechanics method. The result shows that a minimal energy of -13.9106 a.u. occurs at a separation of 1.14a0 between the nucleus at the centre and nuclei at the apexes. Therefore we obtain the binding energy of 0.5202 a.u. for this structure. This means that the He+5 cluster may be stable with a high binding energy in a body-centred regular tetrahedral structure.

The MACQM Calculation for the Binding Energy of the Equilateral Triangle Structure of Cluster

Considering that the equilateral triangle structure of cluster can be formed from the interaction of with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure. The result shows that the curve has a minimal energy at an internuclear distance of , so its dissociation energy (binding energy) is This means that the cluster may be formed in an equilateral triangle structure with a bond length of .