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Article: Effective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrix

TitleEffective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrix
Authors
Issue Date1996
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 1996, v. 258 n. 5-6, p. 589-594 How to Cite?
AbstractA method for constructing effective Hamiltonians using the information contained in the ground state reduced single-electron density matrices for many-electron systems is proposed and applied to trans-polyacetylene oligomers C2nH2n + 2 with n = 4-24. The resulting effective Hamiltonians for π electrons, expanded in the basis set of natural atomic orbitals (NAOs) with nearest neighbor transfer integrals, reproduce accurately the Hartree-Fock ground state density matrices.
Persistent Identifierhttp://hdl.handle.net/10722/70453
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
References

 

DC FieldValueLanguage
dc.contributor.authorChen, Gen_HK
dc.contributor.authorMukamel, Sen_HK
dc.date.accessioned2010-09-06T06:23:01Z-
dc.date.available2010-09-06T06:23:01Z-
dc.date.issued1996en_HK
dc.identifier.citationChemical Physics Letters, 1996, v. 258 n. 5-6, p. 589-594en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70453-
dc.description.abstractA method for constructing effective Hamiltonians using the information contained in the ground state reduced single-electron density matrices for many-electron systems is proposed and applied to trans-polyacetylene oligomers C2nH2n + 2 with n = 4-24. The resulting effective Hamiltonians for π electrons, expanded in the basis set of natural atomic orbitals (NAOs) with nearest neighbor transfer integrals, reproduce accurately the Hartree-Fock ground state density matrices.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleEffective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrixen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=258&spage=589&epage=594&date=1996&atitle=Effective+hamiltonian+for+conjugated+polyenes+based+on+the+ground+state+single-electron+density+matrixen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-0030598735en_HK
dc.identifier.hkuros21911en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0030598735&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume258en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage589en_HK
dc.identifier.epage594en_HK
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.scopusauthoridMukamel, S=35473361700en_HK

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