Atomic Units

@article{Shull1959AtomicU,
  title={Atomic Units},
  author={Harrison. Shull and George G. Hall},
  journal={Nature},
  year={1959},
  volume={184},
  pages={1559-1560}
}
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
TLDR
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
A mathematical introduction to Hartree-Fock SCF methods in Quantum Chemistry
We present here an introduction to Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree andExpand
Exceptional points in atomic spectra and Bose-Einstein condensates
Exceptional points are a special type of degeneracy which can appear for the resonances of parameter-dependent quantum spectra described by non-Hermitian Hamiltonians. They represent positions in theExpand
Self-probing of molecules with high harmonic generation
This tutorial presents the most important aspects of the molecular self-probing paradigm, which views the process of high harmonic generation as 'a molecule being probed by one of its own electrons'.Expand
Atomic and Molecular dynamics in intense mid-infrared fields
In the low optical frequency limit, photoionization processes in atoms and molecules irradiated with intense ultrafast laser fields can be described within the quasi-static tunneling framework.Expand
A Wigner Distribution Analysis of One Dimensional Scattering
Abstract : We applied the Wigner Distribution Function, a distribution function of time and frequency based on an initial function of either of those variables, to a series of time based correlationExpand
Dynamics of diatomic molecules on metal surfaces: O2/Ag(110) and CO/Ru(0001)
This thesis concerns with theoretical modelling from first principles of dynamics of two gas-surface systems (oxygen on silver and carbon monoxide on ruthenium) that are relevant to the heterogeneousExpand
Absolute Photoemission Timing
This work presents the photoemission timing of helium measured with sub-attosecond uncertainty. The investigation reveals how electron interaction slows down photoelectrons participating in aExpand
Energiejustierte ab-initio-Pseudopotentiale für mehrkernige Systeme
Die Leistungsfahigkeit heute verfugbarer Atom-Pseudopotentiale und der zugehorigen Basissatze in quantenchemischen ab-initio-Standardrechnungen wird zunachst an weiteren Beispielen deutlich gemacht.Expand
The effect of magnetic field on the tunneling yield of ammonia molecules
We analyzed the influence of magnetic component of the laser field on the tunneling yield, in a strong near-relativistic field for a squared hyperbolic secant pulse distribution. The obtained resultsExpand
...
1
2
...