About: Natural resonance theory

An Entity of Type: Thing, from Named Graph: http://dbpedia.org, within Data Space: dbpedia.org:8891

In computational chemistry, Natural Resonance Theory (NRT) is an iterative, variational functional embedded into the Natural Bond Orbital (NBO) program, commonly run in Gaussian, GAMESS, ORCA, Ampac and other software packages. NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at University of Wisconsin-Madison and Indiana State University, respectively. Given a list of NBOs for an idealized natural Lewis structure, the NRT functional creates a list of Lewis resonance structures and calculates the resonance weights of each contributing resonance structure. Structural and chemical properties, such as bond order, valency, and bond polarity, may be calculated from resonance weights. Specifically, bond orders may be divided into their covalent and ioni

thumbnail
Property Value
dbo:abstract
  • In computational chemistry, Natural Resonance Theory (NRT) is an iterative, variational functional embedded into the Natural Bond Orbital (NBO) program, commonly run in Gaussian, GAMESS, ORCA, Ampac and other software packages. NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at University of Wisconsin-Madison and Indiana State University, respectively. Given a list of NBOs for an idealized natural Lewis structure, the NRT functional creates a list of Lewis resonance structures and calculates the resonance weights of each contributing resonance structure. Structural and chemical properties, such as bond order, valency, and bond polarity, may be calculated from resonance weights. Specifically, bond orders may be divided into their covalent and ionic contributions, while valency is the sum of bond orders of a given atom. This aims to provide quantitative results that agree with qualitative notions of chemical resonance. In contrast to the "wavefunction resonance theory" (i.e., the superposition of wavefunctions), NRT uses the density matrix resonance theory, performing a superposition of density matrices to realize resonance. NRT has applications in ab initio calculations, including calculating the bond orders of intra- and intermolecular interactions and the resonance weights of radical isomers. (en)
dbo:thumbnail
dbo:wikiPageExternalLink
dbo:wikiPageID
  • 69201841 (xsd:integer)
dbo:wikiPageLength
  • 32599 (xsd:nonNegativeInteger)
dbo:wikiPageRevisionID
  • 1123036388 (xsd:integer)
dbo:wikiPageWikiLink
dbp:wikiPageUsesTemplate
dcterms:subject
rdfs:comment
  • In computational chemistry, Natural Resonance Theory (NRT) is an iterative, variational functional embedded into the Natural Bond Orbital (NBO) program, commonly run in Gaussian, GAMESS, ORCA, Ampac and other software packages. NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at University of Wisconsin-Madison and Indiana State University, respectively. Given a list of NBOs for an idealized natural Lewis structure, the NRT functional creates a list of Lewis resonance structures and calculates the resonance weights of each contributing resonance structure. Structural and chemical properties, such as bond order, valency, and bond polarity, may be calculated from resonance weights. Specifically, bond orders may be divided into their covalent and ioni (en)
rdfs:label
  • Natural resonance theory (en)
owl:sameAs
prov:wasDerivedFrom
foaf:depiction
foaf:isPrimaryTopicOf
is dbo:knownFor of
is dbo:wikiPageRedirects of
is dbo:wikiPageWikiLink of
is dbp:knownFor of
is foaf:primaryTopic of
Powered by OpenLink Virtuoso    This material is Open Knowledge     W3C Semantic Web Technology     This material is Open Knowledge    Valid XHTML + RDFa
This content was extracted from Wikipedia and is licensed under the Creative Commons Attribution-ShareAlike 3.0 Unported License