Atomic Units

  title={Atomic Units},
  author={Harrison. Shull and George G. Hall},
COMPARISONS between the results of accurate quantum-mechanical calculations on atoms and molecules have been made unnecessarily complicated and sometimes even impossible by the lack of an agreed and unambiguous system of units. A calculated binding energy, for example, may well be reported in kcal./mol. or eV. on one hand, or in Rydbergs or Hartree atomic units (double Rydbergs) on the other. The latter pair have the advantage of being the primary result of the calculation but the disadvantage… Expand
Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections
  • W. Kutzelnigg, R. Jaquet
  • Physics, Medicine
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
  • 2006
Two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of in the Born–Oppenheimer (BO) approximation with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. Expand
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