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Molecules and Models$
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Arne Haaland

Print publication date: 2008

Print ISBN-13: 9780199235353

Published to Oxford Scholarship Online: May 2008

DOI: 10.1093/acprof:oso/9780199235353.001.0001

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ContentsFRONT MATTER

Lewis’ “cubical atom” model. Molecular orbital calculations on the one-electron molecule H2+ and the two-electron molecule H2

Chapter:
(p.99) Chapter 7 Lewis’ “cubical atom” model. Molecular orbital calculations on the one-electron molecule H 2 + and the two-electron molecule H2
Source:
Molecules and Models
Author(s):

Arne Haaland

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199235353.003.0007

This chapter reviews G. N. Lewis' seminal paper of 1916 that introduced the concept of the electron-pair bond. The potential energy curves for the two lowest electronic states of the hydrogen molecule ion (H2 +) are described. The molecular orbital (MO) concept is introduced and a set of approximate molecular orbitals formed by linear combination of the 1s atomic orbitals of the two atoms (LCAO MOs). The potential energy curve for a neutral hydrogen molecule in its ground state calculated from a wavefunction consisting of the product of one LCAO MO for each electron is shown to be much higher than the experimental curve for all values of the internuclear distance R. The electron correlation energy is defined. The non-zero experimental dipole moment of hydrogen deuteride (HD) shows that the Born-Oppenheimer approximation is not completely valid.

Keywords:   electron-pair bond, hydrogen molecule ion, molecular orbital, LCAO MO, overlap integral, polarization function, hydrogen molecule, electron correlation energy, Born-Oppenheimer approximation

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