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Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2003.08.026
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dc.titleStructure and spectra of tetrasulfur S4 - An ab initio MO study
dc.contributor.authorWong, M.W.
dc.contributor.authorSteudel, R.
dc.date.accessioned2014-10-16T08:41:41Z
dc.date.available2014-10-16T08:41:41Z
dc.date.issued2003-09-19
dc.identifier.citationWong, M.W., Steudel, R. (2003-09-19). Structure and spectra of tetrasulfur S4 - An ab initio MO study. Chemical Physics Letters 379 (1-2) : 162-169. ScholarBank@NUS Repository. https://doi.org/10.1016/j.cplett.2003.08.026
dc.identifier.issn00092614
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/94918
dc.description.abstractThe structures and relative stabilities of eight S4 isomers were investigated by G3X(MP2), CCSD(T)/cc-pVTZ and MRCI/CASSCF calculations. The cis-planar (C2v) structure is confirmed to be the global minimum of S4, while the rectangular D2h structure is calculated to be a transition state. The predicted stability order of various singlet S4 isomers is C2v>C2h>C s>D2d>D3h. Calculated electronic absorption spectra [CIS/6-311+G(3df)] and vibrational spectra [B3LYP/6-31G(2df)] allow a convincing assignment of the observed green absorbing species as the cis-planar (C2v) structure (global minimum) and the red absorbing species as the trans-planar (C2h) isomer, in distinct contrast to the previous assignments. © 2003 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.cplett.2003.08.026
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.doi10.1016/j.cplett.2003.08.026
dc.description.sourcetitleChemical Physics Letters
dc.description.volume379
dc.description.issue1-2
dc.description.page162-169
dc.description.codenCHPLB
dc.identifier.isiut000185593200024
Appears in Collections:Staff Publications

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