000172529 001__ 172529
000172529 005__ 20210129214442.0
000172529 0247_ $$2doi$$a10.1007/s00214-014-1511-8
000172529 0247_ $$2ISSN$$a0040-5744
000172529 0247_ $$2ISSN$$a1432-2234
000172529 0247_ $$2ISSN$$a1432-881X
000172529 0247_ $$2WOS$$aWOS:000337640400001
000172529 037__ $$aFZJ-2014-05994
000172529 041__ $$aEnglish
000172529 082__ $$a540
000172529 1001_ $$0P:(DE-HGF)0$$aHorn, Shawn$$b0
000172529 245__ $$aA comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
000172529 260__ $$aBerlin$$bSpringer$$c2014
000172529 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1416237370_11272
000172529 3367_ $$2DataCite$$aOutput Types/Journal article
000172529 3367_ $$00$$2EndNote$$aJournal Article
000172529 3367_ $$2BibTeX$$aARTICLE
000172529 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000172529 3367_ $$2DRIVER$$aarticle
000172529 520__ $$aThis study examines the radical nature and spin symmetry of the ground state of the quasi-linear acene and two-dimensional periacene series. For this purpose, high-level ab initio calculations have been performed using the multireference averaged quadratic coupled cluster theory and the COLUMBUS program package. A reference space consisting of restricted and complete active spaces is taken for the pi-conjugated space, correlating 16 electrons with 16 orbitals with the most pronounced open-shell character for the acenes and a complete active-space reference approach with eight electrons in eight orbitals for the periacenes. This reference space is used to construct the total configuration space by means of single and double excitations. By comparison with more extended calculations, it is shown that a focus on the pi space with a 6-31G basis set is sufficient to describe the major features of the electronic character of these compounds. The present findings suggest that the ground state is a singlet for the smaller members of these series, but that for the larger ones, singlet and triplet states are quasi-degenerate. Both the acenes and periacenes exhibit significant polyradical character beyond the traditional diradical.
000172529 536__ $$0G:(DE-HGF)POF2-411$$a411 - Computational Science and Mathematical Methods (POF2-411)$$cPOF2-411$$fPOF II$$x0
000172529 588__ $$aDataset connected to CrossRef, juser.fz-juelich.de
000172529 7001_ $$0P:(DE-HGF)0$$aPlasser, Felix$$b1
000172529 7001_ $$0P:(DE-Juel1)132204$$aMueller, Thomas$$b2
000172529 7001_ $$0P:(DE-HGF)0$$aLibisch, Florian$$b3
000172529 7001_ $$0P:(DE-HGF)0$$aBurgdörfer, Joachim$$b4
000172529 7001_ $$0P:(DE-HGF)0$$aLischka, Hans$$b5$$eCorresponding Author
000172529 773__ $$0PERI:(DE-600)1463180-5$$a10.1007/s00214-014-1511-8$$gVol. 133, no. 8, p. 1511$$n8$$p1511$$tTheoretical chemistry accounts$$v133$$x1432-2234$$y2014
000172529 8564_ $$uhttps://juser.fz-juelich.de/record/172529/files/FZJ-2014-05994.pdf$$yRestricted
000172529 909CO $$ooai:juser.fz-juelich.de:172529$$pVDB
000172529 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000172529 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000172529 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000172529 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000172529 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000172529 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000172529 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000172529 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000172529 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000172529 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF <  5
000172529 9141_ $$y2014
000172529 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)132204$$aForschungszentrum Jülich GmbH$$b2$$kFZJ
000172529 9132_ $$0G:(DE-HGF)POF3-511$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bPOF III$$lKey Technologies$$vSupercomputing & Big Data$$x0
000172529 9131_ $$0G:(DE-HGF)POF2-411$$1G:(DE-HGF)POF2-410$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lSupercomputing$$vComputational Science and Mathematical Methods$$x0
000172529 920__ $$lyes
000172529 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
000172529 980__ $$ajournal
000172529 980__ $$aVDB
000172529 980__ $$aI:(DE-Juel1)JSC-20090406
000172529 980__ $$aUNRESTRICTED