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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dynamics of the O(~3P)+CS_2(X~1#SIGMA#_g~+)->SO(X~3#SIGMA#~-)+cs(x~1#SIGMA#~+) Reaction
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Dynamics of the O(~3P)+CS_2(X~1#SIGMA#_g~+)->SO(X~3#SIGMA#~-)+cs(x~1#SIGMA#~+) Reaction

机译：O（〜3P）+ CS_2（X〜1＃SIGMA＃_g〜+）-> SO（X〜3＃SIGMA＃〜-）+ cs（x〜1＃SIGMA＃〜+）反应的动力学

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The rovibrational state distributions of both the CS and the SO products following the reaction of Orp) + cs2 have been investigated. The O(3P) atoms are generated by photolysis of'NO2 using a frequency-tripled Nd: Y AG laser at 355 nm. The SO(X3L-, v" = 0-6) and CS(XIL+ , v' = 0- 3) are observed directly using laser induced fluorescence (LIP) spectroscopy on the (B3~- -X3~-) and (Aill -XI}:;+) transitions. respectively. The SO(X3~-) product is found to be highly excited with the vibrational state distribution inverted at v" = 1 and detectable population up to v' = 6, while the CS(XI}:;+)product vibrational state distribution is characterized as Boltzmann with a vibrational temperature of 1230+-155 K. The total vibrational excitation of both products accounts for 21% of the available energy to the products. The near nascent SO(X3~ , v' = 0-4) rotational state distributions are characterized by rotational temperatures in the range of 882-1312 K, and the near nascent CS(X3~+ , v' = 0) is characterized by a temperature of 2986+-607 K. The total rotational energy of llie products accounts for 34.8% of the available energy .Correlated ab initio calculations of the reaction pathway have been peFformed, resulting in accurate energi~sfor the reactants, products, intermediates, and transition states. Optimized geometries for the intermediates and transition states have been obtained. The inverted vibrational state distribution of the SO(X3~-) product and the excited rotational state distribution of the CS(XI~+) product suggest a s1ort-Iived, nonlinear intennediate structure as the primary pathway for the reaction. The results from the ab initio calculations corroborate this model.
机译：研究了Orp）+ cs2反应后CS和SO产物的旋转振动态分布。 O（3P）原子是通过使用三倍频在355 nm的Nd：Y AG激光对NO2进行光解而生成的。在（B3〜--X3〜-）和（Aill）上使用激光诱导荧光（LIP）光谱直接观察到SO（X3L-，v“ = 0-6）和CS（XIL +，v'= 0-3）。发现SO（X3〜-）产物被高度激发，其振动状态分布在v“ = 1处反转，并且可检测的种群达到v'= 6，而CS（X3〜-）则被激发。 XI}：; +）产品的振动状态分布的特征是振动温度为1230 + -155 K的玻尔兹曼。两种产品的总振动激发占产品可用能量的21％。 SO（X3〜，v'= 0-4）初生旋转状态分布的特征是旋转温度在882-1312 K范围内，CS（X3〜+，v'= 0）初生的旋转状态分布的特征在于温度为2986 + -607K。llie产品的总旋转能量占可用能量的34.8％。已经对反应路径进行了从头算起，从而精确地计算出反应物，产物，中间体的能量。和过渡状态。已获得中间体和过渡态的最佳几何形状。 SO（X3〜-）产物的反向振动态分布和CS（XI〜+）产物的激发旋转态分布表明，s 1ort-rived的非线性强化结构是反应的主要途径。从头算的结果证实了该模型。

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