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

Hurley A. C. | Zendy

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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.

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