2018
DOI: 10.1002/jcc.25548
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FALDI‐based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader's molecular graph

Abstract: The total electron density (ED) along the λ 2 -eigenvector is decomposed into contributions which either facilitate or hinder the presence of an electron density bridge (DB, often called an atomic interaction line or a bond path). Our FALDI-based approach explains a DB presence as a result of a dominating rate of change of facilitating factors relative to the rate of change of hindering factors; a novel and universal criterion for a DB presence is, thus, proposed. Importantly, facilitating factors show, in abs… Show more

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Cited by 10 publications
(18 citation statements)
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“…5 Dominant DAFH functions (first column) and Scheme A FALDI-like functions (second and third columns) for B 2 H 6 , together with their eigenvalues and relative contributions to relevant k values. The specific domains used for each of these functions are identified in the main text computationally preferred approach (Scheme A), which is based on the convenient symmetric form 1∕2 Ω � Ω 1∕2 Ω � , produces results which are rather similar to those from Scheme C. The consequences of our findings as to which of the different variants of the FALDI-like approach are the most useful can of course now be carried back to implementations of the original FALDI scheme [15][16][17][18][19]. In the remainder of this discussion, we consider only FALDI-like Scheme A.…”
Section: Discussionmentioning
confidence: 67%
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“…5 Dominant DAFH functions (first column) and Scheme A FALDI-like functions (second and third columns) for B 2 H 6 , together with their eigenvalues and relative contributions to relevant k values. The specific domains used for each of these functions are identified in the main text computationally preferred approach (Scheme A), which is based on the convenient symmetric form 1∕2 Ω � Ω 1∕2 Ω � , produces results which are rather similar to those from Scheme C. The consequences of our findings as to which of the different variants of the FALDI-like approach are the most useful can of course now be carried back to implementations of the original FALDI scheme [15][16][17][18][19]. In the remainder of this discussion, we consider only FALDI-like Scheme A.…”
Section: Discussionmentioning
confidence: 67%
“…We note that such a strategy does in fact mimic the approach adopted in the original FALDI studies [15][16][17][18][19] that were based on a one-electron approximation to Ω . Regardless of which of Eqs.…”
Section: Theoretical and Computational Detailsmentioning
confidence: 99%
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