Equilibrium structures of Xen+ clusters



Stable geometries of Xen+ clusters

Click the energy value to get more details on the selected cluster (all values are given in atomic units).
Click the geometry formula to open the picture of the selected cluster.

The energies given below are calculated for Xen+ -> Xe+ + (n-1)Xe and do not include the zero-point correction.
The shift of the Xe+ ground-state energy due to the spin-orbit coupling is not considerred. To take it into account, the energies should be decreased by 0.437 eV.

 
DIM+SO
DIM+SO+ID
Cluster
Energy [eV]
Geometry
Energy [eV]
Geometry
Xe3+
1.68788
c3i0i0
1.69399
c3i0i0
Xe4+
1.83058
c3i0i1
1.81402
c3i0i1
Xe5+
1.99932
c3i0i2
1.95029
c3i1i1
Xe6+
2.17945
c3i1i2
2.09759
c3i1i2
Xe7+
2.37133
c3i2i2
2.24851
c3i2i2
Xe8+
2.56267
c3i2i3
2.39628
c3i2i3
Xe9+
2.75515
c3i3i3
2.54350
c3i3i3
Xe10+
2.94783
c3i2i5
2.68753
c3i3i4
Xe11+
3.15370
c3i3i5
2.83261
c3i3i5
Xe12+
3.34807
c3i4i5
2.98689
c3i4i5
Xe13+
3.57796
c3i5i5
3.15691
c3i5i5
Xe14+
3.70131
c3i5i5o1
3.26893
c3i5i5o1
Xe15+
3.85729
c3i5i5o2
3.40393
c3i5i5o2
Xe16+
4.02975
c4i5i5i2
3.56049
c4i5i5i2
Xe17+
4.21412
c4i5i5i3
3.71013
c4i5i5i3
Xe18+
4.38917
c4i5i5i4
3.85264
c4i5i5i4
Xe19+
4.60193
c4i5i5i5
4.01637
c4i5i5i5
Xe20+
4.72420
c4i5i5(1)i5
4.12794
c4i5i5(1)i5
Xe21+
4.84486
c4i5i5(2)i5
4.23849
c4i5i5(2)i5
Xe22+
4.96477
c4i5i5(3)i5
4.34814
c4i5i5(3)i5
Xe23+
5.08344
c4i5i5(4)i5
4.48834
c5i5i5i5i3
Xe24+
5.23098
c5i5i5i5i4
4.63168
c5i5i5i5i4
Xe25+
5.42306
c5i5i5i5i5
4.79909
c5i5i5i5i5
Xe26+
5.54453
c5i5i5i5(1)i5
4.91097
c5i5i5i5(1)i5
Xe27+
5.67996
c5i5i5(1)i5(1)i5
5.03510
c5i5i5(1)i5(1)i5
Xe28+
5.81227
c5i5i5(1)i5(2)i5
5.15626
c5i5i5(1)i5(2)i5
Xe29+
5.94588
c5i5i5(2)i5(2)i5
5.27875
c5i5i5(2)i5(2)i5

Xe30+

6.07841
c5i5i5(2)i5(3)i5
5.39996
c5i5i5(2)i5(3)i5
Xe31+
6.21120
c5i5i5(3)i5(3)i5
5.52130
c5i5i5(3)i5(3)i5
Xe32+
6.34314
c5i5i5(3)i5(4)i5
5.64143
c5i5i5(3)i5(4)i5
Xe33+
6.47528
c5i5i5(4)i5(4)i5
5.76192
c5i5i5(4)i5(4)i5
Xe34+
6.60801
c5i5i5(4)i5(5)i5
5.88266
c5i5i5(4)i5(5)i5
Xe35+
6.75313
c5i5i5(5)i5(5)i5
6.01364
c5i5i5(5)i5(5)i5


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last update: 25 November, 2002