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Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space

SYSNO ASEP	0326122
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space
Title	Anatomie vzniku vazby z pohledu analýzy doménově průměrovaných Fermiho děr v impulsovém prostoru
Author(s)	Cooper, D.L. (GB) Ponec, Robert (UCHP-M)_{RID, ORCID, SAI}
Source Title	International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608 Roč. 109, č. 11 (2009), s. 2383-2392
Number of pages	11 s.
Language	eng - English
Country	US - United States
Keywords	momentum space ; domain averaged fermi holes ; bond formation
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA4072403 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40720504 - UCHP-M (2005-2011)
UT WOS	000267974300007
DOI	10.1002/qua.22046
Annotation	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 H2, N2 and LiH, as representatives of non-polar single, non-polar 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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2010

Number of the records: 1