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Bohr's 1913 molecular model revisited.

Anatoly A Svidzinsky1, Marlan O Scully, Dudley R Herschbach

  • 1Department of Chemistry, Princeton University, Princeton, NJ 08544, USA. asvid@jewel.tamu.edu

Proceedings of the National Academy of Sciences of the United States of America
|August 17, 2005
PubMed
Summary

The old quantum theory, or Bohr theory, can describe the H(2) molecule

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Area of Science:

  • Quantum mechanics
  • Computational chemistry

Background:

  • The Bohr theory (1913) is thought to be inadequate for few-electron systems like H(2).
  • Early wave mechanics by Heitler and London provided a treatment for H(2).

Purpose of the Study:

  • To find new solutions within the Bohr theory for the H(2) molecule.
  • To improve the accuracy of the Bohr theory for molecular systems.

Main Methods:

  • Solving for previously undescribed solutions within the Bohr theory.
  • Developing an interpolation scheme to refine Bohr theory predictions.
  • Applying the refined Bohr theory to various simple molecules.

Main Results:

  • New Bohr theory solutions accurately describe the H(2) potential energy curve for singlet and triplet states.
  • The interpolation scheme significantly improves agreement with exact H(2) ground-state potential curves.
  • The method shows good descriptive capability for LiH, Li(2), BeH, and He(2).

Conclusions:

  • The Bohr theory, with modifications, can be successfully applied to few-electron molecular systems.
  • This approach offers a viable alternative or complement to wave mechanics for certain molecular calculations.
  • The interpolation scheme enhances the predictive power of the Bohr model for molecular properties.

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