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Wave functions of the Fullerine C60 molecule

The system (an all-electron model) was described by the Kohn-Sham scheme of the density-functional theory within the local density approximation for the electron exchange-correlation (Perdew-Zunger parametrization). The equations were solved in a ball of radius r=12 surrounding the molecule, Dirichlet boundary conditions, self-consistent iteration, approximately 300 000 quadratic elements and 400 000 node points. The 180 lowest eigenvalues (energies E in Hartree units) of C60 are listed below.

  • Eigenmodes 1- 60, E=-9.800
  • Eigenmodes 61, E=-0.901
  • Eigenmodes 62- 64, E=-0.882
  • Eigenmodes 65- 69, E=-0.846
  • Eigenmodes 70- 72, E=-0.809
  • Eigenmodes 73- 76, E=-0.779
  • Eigenmodes 77- 81, E=-0.732
  • Eigenmodes 82- 85, E=-0.715
  • Eigenmodes 86- 90, E=-0.659
  • Eigenmodes 91- 93, E=-0.654
  • Eigenmodes 94- 96, E=-0.619
  • Eigenmodes 97-101, E=-0.579
  • Eigenmodes 102-104, E=-0.570
  • Eigenmodes 105, E=-0.565
  • Eigenmodes 106-109, E=-0.519
  • Eigenmodes 110-114, E=-0.489
  • Eigenmodes 115-117, E=-0.482
  • Eigenmodes 118-120, E=-0.462
  • Eigenmodes 121, E=-0.460
  • Eigenmodes 122-125, E=-0.438
  • Eigenmodes 126-128, E=-0.434
  • Eigenmodes 129-133, E=-0.416
  • Eigenmodes 134-137, E=-0.403
  • Eigenmodes 138-142, E=-0.397
  • Eigenmodes 143-145, E=-0.391
  • Eigenmodes 146-149, E=-0.374
  • Eigenmodes 150-152, E=-0.348
  • Eigenmodes 153-157, E=-0.337
  • Eigenmodes 158-161, E=-0.330
  • Eigenmodes 162-166, E=-0.325
  • Eigenmodes 167-171, E=-0.271
  • Eigenmodes 172-175, E=-0.267
  • Eigenmodes 176-180, E=-0.224