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Kinetic energy/fisher-information indicators of chemical bonds

Kinetic energy/fisher-information indicators of ...

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dc.contributor.author Nalewajski, Roman [SAP11006579] pl
dc.contributor.author de Silva, Piotr [USOS262] pl
dc.contributor.author Mrozek, Janusz [SAP11005372] pl
dc.contributor.editor Roy, Amlan K. pl
dc.date.accessioned 2015-09-15T10:32:32Z
dc.date.available 2015-09-15T10:32:32Z
dc.date.issued 2012 pl
dc.identifier.isbn 978-1-61942-779-2 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15665
dc.language eng pl
dc.title Kinetic energy/fisher-information indicators of chemical bonds pl
dc.type BookSection pl
dc.pubinfo Hauppauge, N.Y : Nova Science Publishers Inc. pl
dc.description.physical 561-588 pl
dc.abstract.en The kinetic energy (contragradience) criterion, related to the non-additive Fisher information in the resolution determined by the basis-functions χ ={  i}, e.g., the Atomic-Orbitals (AO), is used to localize chemical bonds in molecules. The interference, non-additive (nadd.) contribution to the molecular Fisher-information density, fnadd.[χ; r] = ftotal[χ; r]  f add.[χ; r], where f total[χ; r] = f [; r] is the overall distribution for the molecular electron density  and fadd.[χ; r] = i f[  i; r] denotes its AO-additive part, is used to determine the bonding regions in molecules. These closed basins of the physical space, for which fnadd. < 0 identify regions of a diminished Fisher information (increased delocalization) content, compared to the reference AO-additive value. Indeed, such volumes represent a locally-decreased gradient content of the system wave-function thus reflecting less “order” (more “uncertainty”) in the molecular distribution of electrons, and hence their increased delocalization via the system chemical bonds. This suggests the use of the zerocontra-gradience surface f nadd.[χ; r] = 0, as the sensitive detector of the local presence of chemical bonds. The representative results from the minimum-basis-set (STO-3G) SCF MO calculations are reported for representative diatomics (H2, N2, HF, HCl, NaCl, CO) and selected polyatomic systems (ethylene, acetylene, ethane, butadiene, benzene, diborane and small propellanes). These illustrative examples convincingly validate the applicability of this contragradience probe in exploring the bonding patterns in molecules from the novel perspective of the Fisher-information/kinetic-energy redistribution. pl
dc.description.series Physics Research and Technology pl
dc.description.publication 2,38 pl
dc.title.container Theoretical and computational developments in modern density functional theory pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS262:UJ.WCh; pl


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