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Anatomy of bond formation: Insights from the analysis of domain‐averaged Fermi holes in momentum space
Author(s) -
Cooper David L.,
Ponec Robert
Publication year - 2009
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.22046
Subject(s) - space (punctuation) , position and momentum space , momentum (technical analysis) , fermi gamma ray space telescope , representation (politics) , domain (mathematical analysis) , chemistry , molecule , chemical bond , diatomic molecule , physics , quantum , chemical physics , computational chemistry , quantum mechanics , theoretical physics , mathematics , computer science , mathematical analysis , finance , politics , political science , law , economics , operating system
Alongside conventional domain‐averaged Fermi hole (DAFH) analysis in position space, we examine an alternative representation in momentum space. As examples, we consider the processes of splitting the chemical bonds in the simple diatomic molecules H 2 , N 2 , and LiH, as representatives of nonpolar single, nonpolar multiple, and polar bonding. We believe that the additional information provided by the complementary description in momentum space contributes to a better understanding of the phenomenon of chemical bonding. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009