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Accurate Theoretical Determinations of Molecular Energy Levels

  • W. Kolos
Conference paper
Part of the Acta Physica Austriaca book series (FEWBODY, volume 17/1977)

Abstract

Accurate theoretical energies which include the adiabatic, nonadiabatic, relativistic and radiative effects are discussed for the ground state of the hydrogen molecule, and compared with experimental values. A small discrepancy, which is of the order of 0.2 cm-1, originates most likely from a not complete convergence of the Born-Oppenheimer energy. A similar discussion of the results for the B \(^1\sum\nolimits_u^ + {state\,of\,{H_2}} \) and a \(^3\sum\nolimits_g^ + {state\,of\,{H_2}} \) states shows that in these cases the accuracy of the theoretical results is at least of the order of 1 cm-1. The possibility of a quantitative prediction of molecular energy levels by an accurate solution of the Schrödinger equation is demonstrated for the \(\frac{ - }{B}\) \(^1\sum\nolimits_u^ + {state\,of\,{H_2}} \). The reliability of the theoretical energies is also confirmed by the results for the HeH+ ion.

Keywords

Dissociation Energy Radiative Correction Hydrogen Molecule Vibrational Level Potential Energy Curve 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • W. Kolos
    • 1
  1. 1.Quantum Chemistry Laboratory Institute of Basic Problems of ChemistryUniversity of WarsawPoland

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