Atom-bond transition: Transferability of atomic length scales

Authors
Citation
P. Ganguly, Atom-bond transition: Transferability of atomic length scales, J PHYS CH A, 104(36), 2000, pp. 8432-8444
Citations number
104
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
36
Year of publication
2000
Pages
8432 - 8444
Database
ISI
SICI code
1089-5639(20000914)104:36<8432:ATTOAL>2.0.ZU;2-P
Abstract
The expression of equilibrium single-bond interatomic distance, d(M-X), of any M-X bond (homonuclear or heteronuclear, ionic, covalent, or metallic) ( Ganguly, J. Am. Chem. Sec. 1995, 117, 2655) in terms of core-atomic lengths is examined in terms of the constraints of an atom-bond transition. These include the following: (i) a description of bonding components of the hydro gen molecule that are applicable to all bonds; (ii) the use of a universal equilibrium chemical potential, mu(univ) = 0; (iii) spin-charge conversion and a justification for the choice of valence s electron orbital radius as the core length; (iv) an examination of the atom-bond transition in terms o f Thomas-Fermi screening models applied to the insulator-metal transition; (v) bond lengths and direction of polarity; (vi) bond energy of the hydroge n molecule and the maximum excitonic binding energy as the limiting values of the standard heats of formation per X atom in MXn compound in gas and so lid phase. The importance of valence s electron orbital radius, r(s), as a relevant core atomic length in atom-bond transition and in determining ioni city is indicated.