Reaction of the C{sub 3}(X{sup 1}Σ{sub g}{sup +}) carbon cluster with H{sub 2}S(X{sup 1}A{sub 1}), hydrogen sulfide: Photon-induced formation of C{sub 3}S, tricarbon sulfur

In this paper we report on the neutral-neutral reaction of the C{sub 3} carbon cluster with H{sub 2}S in solid inert argon at 12 K, conditions that mimic, in part, the surfaces of interstellar grains. In the first step of the reaction, a C{sub 3}•H{sub 2}S complex is formed via an almost barrierless...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-11, Vol.141 (20)
Main Authors: Roehr, Nathan P., Szczepanski, Jan, Fu, Yi, Polfer, Nicolas C., Vala, Martin
Format: Article
Language:English
Subjects:
ABSORPTION SPECTROSCOPY
ACETYLENE
ARGON
CARBON
COVALENCE
FOURIER TRANSFORMATION
GROUND STATES
HYDROGEN
HYDROGEN SULFIDES
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
INTERSTELLAR GRAINS
MOLECULES
PHOTONS
SOLIDS
SULFUR
SURFACES
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Summary:In this paper we report on the neutral-neutral reaction of the C{sub 3} carbon cluster with H{sub 2}S in solid inert argon at 12 K, conditions that mimic, in part, the surfaces of interstellar grains. In the first step of the reaction, a C{sub 3}•H{sub 2}S complex is formed via an almost barrierless entrance addition mechanism. This complex, stabilized by an estimated 7.45 kJ/mol (CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p) level), is formed by the interaction of a terminal carbon of C{sub 3} with a hydrogen in H{sub 2}S. This con-covalent complex displays a band at 2044.1 cm{sup −1} observed via Fourier transform infrared absorption spectroscopy. With the help of the MP2/aug-ccpVDZ level method, this band is assigned to the CC asymmetric vibration mode. When the complex is exposed to UV-visible photons (hν 
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4901891