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Electron‐pair distributions and chemical bonding
Author(s) -
Wang Jiahu,
Smith Vedene 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.560490307
Subject(s) - superposition principle , ionic bonding , chemistry , electron pair , atomic physics , atom (system on chip) , electron density , chemical bond , electron , hydrogen atom , hydrogen , chemical physics , fluorine , molecular physics , crystallography , computational chemistry , ion , physics , quantum mechanics , group (periodic table) , organic chemistry , computer science , embedded system
The electron‐pair (intracule and extracule) densities of the first‐row hydrides may be understood on the basis of the different chemical‐bonding schemes in this series. Thus, the LiH pair densities show a strongly ionic nature and may be fairly well described by Li + H − . The CH‐pair densities, on the other hand, may be approximated by the promolecular superposition of a carbon and a hydrogen atom with an accumulation of pair density in the internuclear region signifying covalency. In the case of FH, its pair densities show a predominately ionic structure and are closer to those of F − than to those of the promolecular superposition of a fluorine and a hydrogen atom. The slight deformation of longitudinal pair densities observed in FH is largely due to the presence of the H + . © 1994 John Wiley & Sons, Inc.