Molecular dissociation energies characterized by number of electrons and equilibrium bond length

A. Nagy, N. H. March

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

For a homonuclear diatomic molecule with a fixed nuclei, the input information in solving the Schrödinger equation for the ground-state energy at equilibrium is the atomic number Z of the constituent atoms plus the equilibrium bond length Re. As the atomic energy is determined by Z and Re → ∞, the dissociation energy D, conveniently divided by N2, where N = 2Z is the total number of electrons, can be expressed as D N2 = d(Z2,e), where e is chosen from scaling arguments as e = ReZ1/3. Plots are presented for a variety of homonuclear diatomic molecules, plus some heteronuclear molecules, to show that over a significant range of d the dependence on the variable e is weak. This dependence appears to be reduced further, for the lightest molecules considered, if Z is replaced by the von Weizsäcker inhomogeneity kinetic energy. Some account is also taken of the fact that homonuclear diatomic molecules may not bind beyond some critical atomic number Zc≥ 100.

Original languageEnglish
Pages (from-to)53-60
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume281
Issue number1
DOIs
Publication statusPublished - Apr 22 1993

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Nuclear Energy
Bond length
diatomic molecules
dissociation
Electrons
Molecules
electrons
nuclear energy
energy
molecules
inhomogeneity
plots
kinetic energy
scaling
nuclei
ground state
Kinetic energy
Nuclear energy
Ground state
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dissociation energies characterized by number of electrons and equilibrium bond length. / Nagy, A.; March, N. H.

In: Journal of Molecular Structure: THEOCHEM, Vol. 281, No. 1, 22.04.1993, p. 53-60.

Research output: Contribution to journalArticle

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