Theoretical Studies on the Abstraction Reaction of Atomic O (~3P) with Si_2H_6

来源 :Chinese Chemical Letters | 被引量 : 0次 | 上传用户:yuan6391
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
ion reaction of O (3P) with Si2H6 has been studied theoretically. Two transition states of 3A and 3A symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 level with 6-311G+(d) basis set. G3MP2 has been used for the final single-point energy calculation. The rate constants have been calculated over a wide temperature range of 200~3000 K using canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). The calculated CVT/SCT rate constants match well with the experimental value. ion transition of O (3P) with Si2H6 has been studied theoretically. Two transition states of 3A and 3A symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 level with 6-311G + (d) basis set. G3MP2 has has used for the final single-point energy calculation. The rate constants have been calculated over a wide temperature range of 200-3000 K using canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). The calculated CVT / SCT rate constants match well with the experimental value.
其他文献
1982年4月由水利电力部水利水电建设总局和广西壮族自治区建委共同主持,在南宁召开丁红水河岩滩水电站初步设计审查会议。参加会议的有国家建委、能源委、交通部、水电部有
The ? ?vicinal dibromo carboxylic acid and its derivatives were debrominated with Sm/HOAc system to afford the corresponding cinnamic acid and its derivatives i
意义是指语言文字和其他信号所表示的内容。语言学家从语言的角度,根据话语行为和说话人的物质环境以及智力环境间的关系去研究意义,把语义学看作是语言分析的一个重要分支或
英明领袖华主席早在全国第一次农业学大寨会议上就明确指出:“为了普及大寨县,各县都要制定大搞农田基本建设的全面规划”。在最近召开的全国农田基本建设会议期间,华主席再
The fluorescent reaction of salicylaldehyde salicyloylhydrazone(SASH) with indium(Ⅲ) was studied in detail. Based on this chelation reaction, a sensitive spect
Experimental results in this work demonstrate that PW12-H2SO4/SiO2 catalyst is a good and durable catalyst for vapor phase nitration of benzene to nitrobenzene
The geometry structures,electronic structures,and magnetic properties of Zn46V2O48 nanowires are studied by density functional theory(DFT) calculations.We find
近年来高职院校跨越式发展,规模急剧扩大,为经济发展、产业转型升级提供了强有力的基础人才支撑,中层执行力直接影响着高职院校发展战略的目标的实现。目前高职院校中层执行
方便冰是一种制冷产品,本品用于应急性的人体降温治疗,食品、医药品的冷藏保鲜和夏日旅游时冷冻饮料。本品外观如同洗衣粉,每袋材料成本0.15元,产投资200元即可,每袋元。使用方便,在
通过分析发表在 Geophysics杂志 ,SEG,SPWL A年会论文集及美国 L awrence L ivem ore国家实验室报告上的几十篇有关最新文献 ,归纳了近年来关于井间电磁成像领域的最新进展及