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Article: Accurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach

TitleAccurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach
Authors
KeywordsPhysics chemistry
Issue Date2004
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2004, v. 121 n. 15, p. 7086-7095 How to Cite?
AbstractA linear regression correction (LRC) approach was developed to account for the electron correlation energy missing in Hartree-Fock (HF) calculation. This method was applied to evaluate the standard heats of formation of 180 small-sized to medium-sized organic molecules at 298.15 K. The descriptors in the LRC scheme are the number of lone-pair electrons, bonding electrons and inner layer electrons in molecules, and the number of unpaired electrons in ground state atoms. It is observed that the large systematic deviations for the calculated heat of formation are reduced drastically, in particular, for the HF results.
Persistent Identifierhttp://hdl.handle.net/10722/42057
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorDuan, XMen_HK
dc.contributor.authorSong, GLen_HK
dc.contributor.authorLi, ZHen_HK
dc.contributor.authorWang, XJen_HK
dc.contributor.authorChen, GHen_HK
dc.contributor.authorFan, KNen_HK
dc.date.accessioned2007-01-08T02:27:52Z-
dc.date.available2007-01-08T02:27:52Z-
dc.date.issued2004en_HK
dc.identifier.citationJournal Of Chemical Physics, 2004, v. 121 n. 15, p. 7086-7095en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42057-
dc.description.abstractA linear regression correction (LRC) approach was developed to account for the electron correlation energy missing in Hartree-Fock (HF) calculation. This method was applied to evaluate the standard heats of formation of 180 small-sized to medium-sized organic molecules at 298.15 K. The descriptors in the LRC scheme are the number of lone-pair electrons, bonding electrons and inner layer electrons in molecules, and the number of unpaired electrons in ground state atoms. It is observed that the large systematic deviations for the calculated heat of formation are reduced drastically, in particular, for the HF results.en_HK
dc.format.extent132382 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.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysics chemistryen_HK
dc.titleAccurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approachen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=121&issue=15&spage=7086&epage=7095&date=2004&atitle=Accurate+prediction+of+heat+of+formation+by+combining+Hartree–Fock/density+functional+theory+calculation+with+linear+regression+correction+approachen_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.1786582en_HK
dc.identifier.scopuseid_2-s2.0-8344234213en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-8344234213&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume121en_HK
dc.identifier.issue15en_HK
dc.identifier.spage7086en_HK
dc.identifier.epage7095en_HK
dc.identifier.isiWOS:000224269300007-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridDuan, XM=35263610200en_HK
dc.identifier.scopusauthoridSong, GL=36799475100en_HK
dc.identifier.scopusauthoridLi, ZH=8881429300en_HK
dc.identifier.scopusauthoridWang, XJ=10341267000en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK
dc.identifier.scopusauthoridFan, KN=7202978313en_HK
dc.identifier.citeulike10222380-

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