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The role of the bond midpoint electron density in homonuclear molecular binding
Author(s) -
March N. H.
Publication year - 1994
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.560520123
Subject(s) - homonuclear molecule , chemistry , dissociation (chemistry) , atomic physics , density functional theory , ion , bond dissociation energy , midpoint , chemical bond , diatomic molecule , bond order , bond length , molecule , computational chemistry , physics , crystallography , crystal structure , geometry , mathematics , organic chemistry
Electron density theory is first employed to express the potential energy curve of the H 2 +molecular ion in terms of bond midpoint properties. For heavy homonuclear diatomics, low‐ordr density gradient theory is used, but now for the chemical potential, with a similar conclusion to that for H 2 + . Homonuclear clusters of alkali atoms are then treated in some detail. Finally the dissociation of doubly charged clusters is considered, by a study of supermolecular treated in some detail. Finally the dissociation of doubly charged clusters is considered, by a study of supermolecular ions (Na 20 + ) 2 and (K 20 + ) 2 , again using a density gradient expansion in low order. The deviation between the barrier for fission and the Coulomb barrier is linear in the bond midpoint density over a substantial range of fragment separation. © 1994 John Wiley & Sons, Inc.