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Experimental and theoretical investigation of rate coefficients of the reaction in the temperature range of
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10.1063/1.2357739
/content/aip/journal/jcp/125/16/10.1063/1.2357739
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2357739

Figures

Image of FIG. 1.
FIG. 1.

Derived as a function of [OCS] at various temperatures. (a) , , symbol 엯; , , symbol ●; , , symbol ▴; , , symbol ◻; , , symbol ▿; , symbol ∎. (b) , , symbol ◇; , symbol ●; , , symbol ▴; , , symbol ▿. The data at and (symbol ◻) were not included in the fitting.

Image of FIG. 2.
FIG. 2.

Arrhenius plots of for the reaction . Our data are shown as symbol ● with a fitted equation shown as a thick solid line. Those of Klemm and Davis (Ref. 6) are shown as symbol 엯 with a fitted equation shown as a dotted line. Other previous results are shown as lines of various types drawn for the temperature range of study. A combination of first characters of each author’s last name is used to indicate previous reports, as listed in Table I.

Image of FIG. 3.
FIG. 3.

Semilogarithmic plot of temporal profiles of observed after photolysis of a sample containing OCS and Ar. , , , and (a), 1.03 (b), and 5.31 (c). The solid line represents fitted results according to a model described in the text.

Image of FIG. 4.
FIG. 4.

Optimized geometries of transition states and intermediates of the system at the level, with bond lengths in angstrom and bond angles in degree.

Image of FIG. 5.
FIG. 5.

Potential-energy diagrams for the reaction based on energies calculated at the level. Values in parentheses are calculated at the level. Energies are listed in .

Image of FIG. 6.
FIG. 6.

(a) Theoretically predicted rate coefficients for the reaction . Channel (1a-1): via TS1 on the triplet surface; channel (1a-2): via SSCO and TS5 on the singlet surface; channel (1a-3): via and TS6 on the singlet surface; channel (1b-1): via SSCO and TS4 to form on the singlet surface; channel (1b-2): via MSX2 to form on the singlet surface; solid line: total rate coefficient. (b) Comparison of experimental and calculated total rate coefficients. ●: experiment; dotted and dashed lines: calculated, using the PESs obtained at the G2M(CC2) and levels without any adjustment; thick and thin solid lines: calculated, based on the PESs predicted by the two methods using the same energy at MSX1, respectively.

Tables

Generic image for table
Table I.

Summary of reported experimental rate coefficients using various methods.

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Table II.

Bimolecular rate coefficients at various temperatures.

Generic image for table
Table III.

Vibrational wave numbers and rotational parameters for the reactants, intermediates, transition states, and products of the reaction computed with the method. Bold values in parentheses are experimental data taken from Ref. 12.

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/content/aip/journal/jcp/125/16/10.1063/1.2357739
2006-10-27
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and theoretical investigation of rate coefficients of the reaction S(P3)+OCS in the temperature range of 298–985K
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2357739
10.1063/1.2357739
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