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Article: Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes

TitleReduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes
Authors
Chen, GMukamel, S
Issue Date1995
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
The Journal of Chemical Physics, 1995, v. 103 n. 21, p. 9355-9362 How to Cite?
DOI: http://dx.doi.org/10.1063/1.469995
AbstractThe ground state single-electron reduced density matrix is shown to contain the essential chemical bonding information relevant for calculating the nonlinear optical response of conjugated polymers. Applications to a series donor-acceptor substituted Hexatrienes demonstrate the interplay of electronic structure and dynamics, and the correlation between off-resonant polarizabilities and reduced density matrix. The construction of an effective Hamiltonian using the reduced density matrix is discussed. © 1995 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/167332
ISSN
0021-9606
2021 Impact Factor: 4.304
2020 SCImago Journal Rankings: 1.071
ISI Accession Number ID
WOS:A1995TF80800024

 

DC FieldValueLanguage
dc.contributor.authorChen, Gen_US
dc.contributor.authorMukamel, Sen_US
dc.date.accessioned2012-10-08T03:05:44Z-
dc.date.available2012-10-08T03:05:44Z-
dc.date.issued1995en_US
dc.identifier.citationThe Journal of Chemical Physics, 1995, v. 103 n. 21, p. 9355-9362-
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10722/167332-
dc.description.abstractThe ground state single-electron reduced density matrix is shown to contain the essential chemical bonding information relevant for calculating the nonlinear optical response of conjugated polymers. Applications to a series donor-acceptor substituted Hexatrienes demonstrate the interplay of electronic structure and dynamics, and the correlation between off-resonant polarizabilities and reduced density matrix. The construction of an effective Hamiltonian using the reduced density matrix is discussed. © 1995 American Institute of Physics.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofThe Journal of Chemical Physicsen_US
dc.rightsCopyright 1995 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 1995, v. 103 n. 21, p. 9355-9362 and may be found at https://doi.org/10.1063/1.469995-
dc.titleReduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenesen_US
dc.typeArticleen_US
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_versionen_US
dc.identifier.doi10.1063/1.469995-
dc.identifier.scopuseid_2-s2.0-0001240959en_US
dc.identifier.volume103en_US
dc.identifier.issue21en_US
dc.identifier.spage9355en_US
dc.identifier.epage9362en_US
dc.identifier.isiWOS:A1995TF80800024-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridChen, G=35253368600en_US
dc.identifier.scopusauthoridMukamel, S=35473361700en_US
dc.identifier.issnl0021-9606-

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