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Analysis of the covalent bond: One center floating functions for the hydrogen molecule ion
Author(s) -
Hurley A. C.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220203
Subject(s) - virial theorem , kinetic energy , charge (physics) , proton , ion , atomic physics , covalent bond , potential energy , chemistry , bond energy , molecule , ground state , hydrogen bond , single bond , sextuple bond , electron , bond order , physics , quantum mechanics , bond length , group (periodic table) , galaxy
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 2 +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.