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Article: Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal
Title | Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal |
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Authors | |
Issue Date | 1999 |
Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys |
Citation | Chemical Physics, 1999, v. 247 n. 2, p. 185-192 How to Cite? |
Abstract | The optical properties of Schiff bases of retinal are determined from their ab initio Hartree-Fock ground-state reduced single-electron density matrices. This is achieved by extracting the effective Hamiltonian of the π electrons in the systems from their ground-state reduced density matrices. The linear and non-linear optical properties of these molecules are thus calculated by employing the time-dependent Hartree-Fock (TDHF) method. Structure dependence of the optical properties is examined by comparing the values of linear and non-linear polarizabilities of all-trans and various cis isomers. The effect of protonation is studied as well. |
Persistent Identifier | http://hdl.handle.net/10722/69124 |
ISSN | 2023 Impact Factor: 2.0 2023 SCImago Journal Rankings: 0.439 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Su, Z | en_HK |
dc.contributor.author | Liang, W | en_HK |
dc.contributor.author | Chen, G | en_HK |
dc.date.accessioned | 2010-09-06T06:10:47Z | - |
dc.date.available | 2010-09-06T06:10:47Z | - |
dc.date.issued | 1999 | en_HK |
dc.identifier.citation | Chemical Physics, 1999, v. 247 n. 2, p. 185-192 | en_HK |
dc.identifier.issn | 0301-0104 | en_HK |
dc.identifier.uri | http://hdl.handle.net/10722/69124 | - |
dc.description.abstract | The optical properties of Schiff bases of retinal are determined from their ab initio Hartree-Fock ground-state reduced single-electron density matrices. This is achieved by extracting the effective Hamiltonian of the π electrons in the systems from their ground-state reduced density matrices. The linear and non-linear optical properties of these molecules are thus calculated by employing the time-dependent Hartree-Fock (TDHF) method. Structure dependence of the optical properties is examined by comparing the values of linear and non-linear polarizabilities of all-trans and various cis isomers. The effect of protonation is studied as well. | en_HK |
dc.language | eng | en_HK |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys | en_HK |
dc.relation.ispartof | Chemical Physics | en_HK |
dc.rights | Chemical Physics. Copyright © Elsevier BV. | en_HK |
dc.title | Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal | en_HK |
dc.type | Article | en_HK |
dc.identifier.openurl | http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0301-0104&volume=247&spage=185&epage=192&date=1999&atitle=Ground-state+reduced+density+matrices,+effective+Hamiltonians,+and+optical+properties+of+Schiff+bases+of+retinal | en_HK |
dc.identifier.email | Chen, G:ghc@yangtze.hku.hk | en_HK |
dc.identifier.authority | Chen, G=rp00671 | en_HK |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1016/S0301-0104(99)00194-9 | - |
dc.identifier.scopus | eid_2-s2.0-0033469861 | en_HK |
dc.identifier.hkuros | 50081 | en_HK |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0033469861&selection=ref&src=s&origin=recordpage | en_HK |
dc.identifier.volume | 247 | en_HK |
dc.identifier.issue | 2 | en_HK |
dc.identifier.spage | 185 | en_HK |
dc.identifier.epage | 192 | en_HK |
dc.identifier.isi | WOS:000082216900001 | - |
dc.publisher.place | Netherlands | en_HK |
dc.identifier.scopusauthorid | Su, Z=7402248791 | en_HK |
dc.identifier.scopusauthorid | Liang, W=7402026799 | en_HK |
dc.identifier.scopusauthorid | Chen, G=35253368600 | en_HK |
dc.identifier.issnl | 0301-0104 | - |