ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 H2+ 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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560220203
