Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2003.08.026
Title: Structure and spectra of tetrasulfur S4 - An ab initio MO study
Authors: Wong, M.W. 
Steudel, R.
Issue Date: 19-Sep-2003
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
URI: http://scholarbank.nus.edu.sg/handle/10635/94918
ISSN: 00092614
DOI: 10.1016/j.cplett.2003.08.026
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

29
checked on Jul 11, 2018

WEB OF SCIENCETM
Citations

30
checked on Jul 11, 2018

Page view(s)

27
checked on Jun 14, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.