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Article: Effective Hamiltonians of polymethineimine, polyazine and polyazoethene: A density matrix variation approach

TitleEffective Hamiltonians of polymethineimine, polyazine and polyazoethene: A density matrix variation approach
Authors
KeywordsPhysics chemistry
Issue Date1998
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 1998, v. 109 n. 6, p. 2565-2571 How to Cite?
AbstractA new variation method is proposed to determine the effective Hamiltonians for conjugated π-electron systems. This method is based on the minimization of the difference between the ground state reduced single electron density matrix calculated from the effective Hamiltonian and its ab initio counterpart under a set of well-defined constraints. Applications are made to various oligomers of polymethineimine (PMI), polyazine (PAZ) and polyazoethene (PAE) at the Hartree-Fock level. Calculated are also the optical gaps of these oligomers. The effective Hamiltonians contain electron-electron Coulomb interactions and are suitable for the study of excited state dynamic processes such as nonlinear optical properties in π-conjugated systems. © 1998 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/42025
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorChen, Gen_HK
dc.contributor.authorSu, Zen_HK
dc.contributor.authorShen, Zen_HK
dc.contributor.authorYan, Yen_HK
dc.date.accessioned2007-01-08T02:27:15Z-
dc.date.available2007-01-08T02:27:15Z-
dc.date.issued1998en_HK
dc.identifier.citationJournal Of Chemical Physics, 1998, v. 109 n. 6, p. 2565-2571en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42025-
dc.description.abstractA new variation method is proposed to determine the effective Hamiltonians for conjugated π-electron systems. This method is based on the minimization of the difference between the ground state reduced single electron density matrix calculated from the effective Hamiltonian and its ab initio counterpart under a set of well-defined constraints. Applications are made to various oligomers of polymethineimine (PMI), polyazine (PAZ) and polyazoethene (PAE) at the Hartree-Fock level. Calculated are also the optical gaps of these oligomers. The effective Hamiltonians contain electron-electron Coulomb interactions and are suitable for the study of excited state dynamic processes such as nonlinear optical properties in π-conjugated systems. © 1998 American Institute of Physics.en_HK
dc.format.extent105852 bytes-
dc.format.extent5009 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypetext/plain-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_HK
dc.subjectPhysics chemistryen_HK
dc.titleEffective Hamiltonians of polymethineimine, polyazine and polyazoethene: A density matrix variation approachen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=109&issue=6&spage=2565&epage=2571&date=1998&atitle=Effective+Hamiltonians+of+polymethineimine,+polyazine+and+polyazoethene:+A+density+matrix+variation+approachen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.476830en_HK
dc.identifier.scopuseid_2-s2.0-0004965368en_HK
dc.identifier.hkuros39981-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0004965368&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume109en_HK
dc.identifier.issue6en_HK
dc.identifier.spage2565en_HK
dc.identifier.epage2571en_HK
dc.identifier.isiWOS:000075237100066-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.scopusauthoridSu, Z=7402248791en_HK
dc.identifier.scopusauthoridShen, Z=7403323917en_HK
dc.identifier.scopusauthoridYan, Y=7404586425en_HK

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