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|Title:||Structure and spectra of tetrasulfur S4 - An ab initio MO study|
|Authors:||Wong, M.W. |
|Citation:||Wong, 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|
|Abstract:||The 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.|
|Source Title:||Chemical Physics Letters|
|Appears in Collections:||Staff Publications|
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