✦ LIBER ✦

Analysis of the covalent bond: One center floating functions for the hydrogen molecule ion

✍ Scribed by A. C. Hurley

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 553 KB
Volume: 22
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560220203

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✦ Synopsis

Abstract

The roles of kinetic and potential energy operators in the formation of a chemical bond are investigated using the virial and electrostatic theorems. It is shown that an integrated form of the virial theorem throws a new light on a paradox involving changes in the mean kinetic energy on bond formation. Detailed calculations on the ground state of H lead to a surprisingly simple electrostatic approximation to the bond. The entire potential curve is given to good accuracy (ca. 80% bond energy) by the electrostatic forces between the two protons and a single, nodeless, spherically symmetric charge cloud representing the electron, provided that, if the bond is stretched beyond about 3.6 a.u. the charge cloud switches suddenly from a central location to a position near one proton.

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