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  • Lennard-Jones Clusters including zero-point energies

      The contribution of zero-point energies to the potential energy of Van der Waals atomic clusters may be large. Sometimes it results in a change of global minimum, which may vary according to the degree of quantum delocalization (de Boer parameter).
      More information on the lowest-energy minima that we found can be accessed from the following pages:

      Lennard-Jones clusters LJn which change global minimum in the range n<100. Energies are given in reduced units. For each size and species, the global minimum is underlined.
      Click on a label to access the points file for the structure in Cartesian coordinates, or click here to access a tar file containing all the points. 

      Table of Global minima

       
      Size
      LJ 
      Xe 
      Ar 
      Ne 
      Point group
      17A
      -61.31799
      -58.67010
      -53.37432
      -36.16303
      C2
      17B
      -61.30715
      -58.66663
      -53.38558
      -36.22220
      C1
      17C
      -61.29677
      -58.65869
      -53.38252
      -36.23500
      C3v
      27A
      -112.87358
      -108.39326
      -99.43260
      -70.31047
      C2v
      27B
      -112.82552
      -108.36345
      -99.43933
      -70.43591
      Cs
      28A
      -117.82240
      -113.17888
      -103.89184
      -73.70896
      Cs
      28B
      -117.77796
      -113.15275
      -103.90233
      -73.83847
      Cs
      30A
      -128.28657
      -123.28348
      -113.27730
      -80.75721
      C2v
      30B
      -128.18159
      -123.19482
      -113.22127
      -80.80723
      C2v
      31A
      -133.58642
      -128.10441
      -117.14038
      -81.50730
      Cs
      31B
      -133.29382
      -128.09768
      -117.70540
      -83.93050
      C1
      31C
      -133.10462
      -127.95444
      -117.65409
      -84.17793
      C1
      32A
      -139.63552
      -133.92825
      -122.51370
      -85.41642
      C2v
      32B
      -138.82361
      -133.49788
      -122.84641
      -88.22915
      C2v
      33A
      -144.84272
      -138.93097
      -127.10748
      -88.68112
      Cs
      33B
      -143.62217
      -138.12974
      -127.14487
      -91.44405
      C1
      34A
      -150.04453
      -143.92854
      -131.69658
      -91.94268
      C2v
      34B
      -148.35136
      -142.67375
      -131.31853
      -94.41404
      C1
      35A
      -155.75664
      -149.42900
      -136.77370
      -95.64400
      C1
      35B
      -153.69548
      -147.87074
      -136.22127
      -98.36049
      Cs
      36A
      -161.82536
      -155.27306
      -142.16846
      -99.57849
      Cs
      36B
      -158.67622
      -152.64841
      -140.59281
      -101.41208
      Cs
      37A
      -167.03367
      -160.27716
      -146.76413
      -102.84679
      C1
      37B
      -163.87363
      -157.60217
      -145.05925
      -104.29474
      C1
      38A
      -173.92843
      -166.82835
      -152.62818
      -106.47765
      Oh
      38B
      -168.51999
      -162.08887
      -149.22662
      -107.42431
      C1
      44A
      -207.68873
      -199.41647
      -182.87197
      -129.10232
      C1
      44B
      -203.86102
      -196.04803
      -180.42207
      -129.63767
      C1
      57A
      -288.34262
      -277.18618
      -254.87328
      -182.35636
      Cs
      57B
      -288.25986
      -277.11322
      -254.81994
      -182.36678
      Cs
      65A
      -334.97153
      -322.10110
      -296.36023
      -212.70242
      C1
      65B
      -334.96970
      -322.10487
      -296.37522
      -212.75384
      C1
      65C
      -334.40250
      -321.59841
      -295.99023
      -212.76365
      C1
      66A
      -341.11060
      -328.01725
      -301.83055
      -216.72378
      C1
      66B
      -340.76360
      -327.72873
      -301.65899
      -216.93234
      C1
      67A
      -347.25201
      -333.93058
      -307.28773
      -220.69848
      Cs
      67B
      -347.04976
      -333.79675
      -307.29074
      -221.14620
      C1
      69A
      -359.88257
      -346.13691
      -318.64561
      -229.29887
      C1
      69B
      -359.66432
      -345.96485
      -318.56591
      -229.51937
      C1
      72A
      -378.63725
      -364.25211
      -335.48181
      -241.97835
      Cs
      72B
      -378.52399
      -364.16254
      -335.43963
      -242.09019
      C1
      75A
      -397.49233
      -382.11032
      -351.34629
      -251.36320
      D5h
      75B
      -396.23851
      -381.24630
      -351.26187
      -253.81249
      C1
      76A
      -402.89487
      -387.32395
      -356.18212
      -254.97117
      Cs
      76B
      -402.38458
      -387.15878
      -356.70720
      -257.73953
      C1
      76C
      -401.86214
      -386.70554
      -356.3923
      -257.87437
      C1
      77A
      -409.08352
      -393.27696
      -361.66383
      -258.92118
      C2v
      77B
      -408.51827
      -393.06435
      -362.15653
      -261.70611
      C1
      77C
      -408.15537
      -392.78536
      -362.04534
      -262.14029
      C1
      78A
      -414.79440
      -399.09829
      -367.70607
      -265.68137
      Cs
      78B
      -414.44251
      -398.84030
      -367.63587
      -266.22148
      C1
      79A
      -421.81090
      -405.87642
      -374.00745
      -270.43332
      C1
      79B
      -420.70975
      -404.89648
      -373.26993
      -270.48364
      C1
      82A
      -440.55043
      -423.81738
      -390.35129
      -281.58650
      C1
      82B
      -440.04139
      -423.53248
      -390.51446
      -283.20672
      C1
      83A
      -446.92409
      -429.96330
      -396.04172
      -285.79658
      C2v
      83B
      -445.80065
      -429.10237
      -395.70580
      -287.16698
      C1
      84A
      -452.65721
      -435.48096
      -401.12844
      -289.48276
      C1
      84B
      -451.65041
      -434.76188
      -400.98482
      -291.20937
      C1
      85A
      -459.05580
      -441.81940
      -407.34660
      -295.31000
      C1
      85B
      -457.95441
      -440.84385
      -406.59572
      -295.31855
      C1
      86A
      -465.38449
      -447.75172
      -412.48617
      -297.87315
      C1
      86B
      -465.23787
      -447.82634
      -413.00329
      -299.82836
      C1
      87A
      -472.09816
      -454.22568
      -418.48072
      -302.30959
      C1
      87B
      -471.38320
      -453.80146
      -418.63798
      -304.35668
      C1
      88A
      -479.03263
      -460.90478
      -424.64907
      -306.81804
      C1
      88B
      -476.63177
      -458.86300
      -423.32546
      -307.82846
      C1
      89A
      -486.05391
      -467.68876
      -430.95844
      -311.58493
      C1
      89B
      -483.18372
      -465.22791
      -429.29627
      -312.51846
      C1
      90A
      -492.43391
      -473.84183
      -436.65766
      -315.80912
      Cs
      90B
      -488.94706
      -470.78916
      -434.47334
      -316.44695
      C1
      92A
      -505.18531
      -486.13999
      -448.04937
      -324.25482
      Cs
      92B
      -502.36642
      -483.65137
      -446.22129
      -324.57352
      C1
      93A
      -510.87769
      -491.61396
      -453.08652
      -327.87231
      Cs
      93B
      -507.48868
      -488.68053
      -451.06425
      -328.81132
      C1
      98A
      -543.66536
      -523.06651
      -481.86880
      -347.97626
      Td
      98B
      -543.64296
      -523.20337
      -482.32420
      -349.46688
      Cs


      Points files for each minimum are accessible from the Tables. The work described on the above pages can be found in the following paper:

      • F. Calvo, J.P.K. Doye and D.J. Wales, J. Chem. Phys. 114, 7312-7329 (2001)

        • Quantum partition functions from classical distributions. Application to rare-gas clusters
      If you can improve on any of the results given in these pages email us, and we will update the database.
Copyright © TCCL-Tsinghua Univ. 2012