NDLI: Theoretical studies on structure, isomerization, and stability of [Si, O, S]

Content Provider	Springer Nature Link
Author	Liu, Xiang yu Ji, Yong qiang Wang, Xin Liu, Ying tao Li, Xiao ping
Copyright Year	2013
Abstract	The structures, energetics, and isomerization of a possible interstellar [Si, O, S] system were explored at the CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ level. On the schemaitc potential energy surface(PES), we found that silicon oxysulfide(OSiS) produced in laboratory is the global minimum. An analysis of the Wiberg bond index(WBI), bond order and the bond length, shows that silicon oxysulfide contains SiO and SiS double bonds in accordance with the results of Schnöckel. Besides silicon oxysulfide, another interesting cyclic minimum(c-SiOS) was found to have a very high kinetic stability stabilized by the least barrier of 120.9 kJ/mol. In light of the fact that no cyclic sulfide-containing species has been detected in space, c-SiOS could be a very promising candidate. The presented results might provide useful information on detected interstellar molecules O=Si=S and c-SiOS.
Starting Page	351
Ending Page	354
Page Count	4
File Format	PDF
ISSN	10059040
Journal	Chemical Research in Chinese Universities
Volume Number	29
Issue Number	2
Language	English
Publisher	Jilin University and The Editorial Department of Chemical Research in Chinese Universities
Publisher Date	2013-03-28
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	heoretical study Chemistry/Food Science Analytical Chemistry Stability Physical Chemistry [Si, O, S] Schemaitc potential energy surface Inorganic Chemistry Structure Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Education

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