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dc.contributor.authorGould, Tim
dc.contributor.authorBucko, Tomas
dc.date.accessioned2018-09-05T04:18:05Z
dc.date.available2018-09-05T04:18:05Z
dc.date.issued2016
dc.identifier.issn1549-9618
dc.identifier.doi10.1021/acs.jctc.6b00361
dc.identifier.urihttp://hdl.handle.net/10072/142963
dc.description.abstractUsing time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1–6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; “benchmark” TDDFT calculations corrected by more accurate quantum chemical and experimental data; and “benchmark” TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)]0.73, is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofpagefrom3603
dc.relation.ispartofpageto3613
dc.relation.ispartofissue8
dc.relation.ispartofjournalJournal of Chemical Theory and Computation
dc.relation.ispartofvolume12
dc.subject.fieldofresearchSoftware engineering
dc.subject.fieldofresearchTheoretical and computational chemistry
dc.subject.fieldofresearchTheoretical and computational chemistry not elsewhere classified
dc.subject.fieldofresearchBiochemistry and cell biology
dc.subject.fieldofresearchcode4612
dc.subject.fieldofresearchcode3407
dc.subject.fieldofresearchcode340799
dc.subject.fieldofresearchcode3101
dc.titleC6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
dc.description.versionAccepted Manuscript (AM)
gro.facultyGriffith Sciences, School of Natural Sciences
gro.rights.copyrightThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright 2016 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acs.jctc.6b00361
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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