【摘 要】
：
The unimolccular reactions of ammonia oxide H_3NO,isomerization and dehydrogenation,are investigated by ab initio MO calculations with the 4-31G basis set.The
【出 处】
：
Chinese Journal of Chemistry
论文部分内容阅读
The unimolccular reactions of ammonia oxide H_3NO,isomerization and dehydrogenation,are investigated by ab initio MO calculations with the 4-31G basis set.The geometries and energiesof the reactant,transition states and products have been determined on the singlet potential energy sur-face.The reaction ergodography along the intrinsic reaction coordinate(IRC)for the two reactionshave been performed.The vibrational frequency correlation diagram of the two reactions are analyzedalong the IRC.
The unimolccular reactions of ammonia oxide H_3NO, isomerization and dehydrogenation, are investigated by ab initio MO calculations with the 4-31G basis set. The geometries and energies of the reactant, transition states and products have been determined on the singlet potential energy sur-face. The reaction ergodography along the intrinsic reaction coordinate (IRC) for the two reactions have been performed. The vibrational frequency correlation diagram of the two reactions has been analyzedalong the IRC.
其他文献
应用成组技术对球墨铸铁管件进行了分类编码，并按铸造工艺相似性原理，将球墨铸铁管件分成２０个组，实现了成组铸造工艺设计。应用ＣＡＤ技术建立了７５种标准接头图形块，并利用ＡｕｔｏＣＡＤ软件，实现了球墨铸
根据旧砂表面的惰性膜在剪切力的作用下最容易去除这一原理，设计并制做了用于旧砂再生的螺旋振动再生试验机．用此机再生水玻璃砂和树脂砂，均达到再生砂质量要求．理论分析也充分说
近些年,从统计方法到调查制度、从管理体系到依法行政、从职业道德到统计文化等等,都在进行全方位的统计改革。而作为统计服务的重要内容,分析报告写作的创新却相对沉寂。几
The thermodynamic ionization constant K° of p-nitrophenol in {10 mass% ethanol-water}mixed solvent is derived from measurements of its absorption spectrum and
The author carefully selected earthquakes with M_L=4.0～5.0, 215 occurring in the crust in the Taiwan region. The attenuation characteristics of maximum displacem
国家税务总局下发了《关于做好核减农业税计税土地面积工作的通知》。《通知》要求,凡改变农用地性质不能再用于农业生产的计税土地都应当按照实际情况予以核减,并相应核减农
目的使用青岛市糖尿病危险评分表构建用于代谢综合征(MS)发生风险的预测工具,为代谢综合征的早期筛查方法、干预措施的制定提供科学依据。方法随机抽取青岛地区7 500名35~75
采用正交回归试验方法，探讨锯切花岗岩参数对金刚石圆锯耐用度的主效应和交互效应，求出试验公式，并对生产实际提出了合理化建议。
Using orthogonal regression test method, t
过夜＃ＦＳ１．５ｍｇ＃ＦＫ地塞米松抑制试验正常（３６０±１０５～５９±２４ｎｍｏｌ／Ｌ）的轻症肺结核１８例，服利福平＃ＦＳ４５０ｍｇ／ｄ，１０ｄ，该抑制反应消失（３４２±１０１～３１９±８３），６例用３ｍｇ地塞米松仍未能将血浆皮质醇抑制到正常反应水平。对于利福平治疗者，过夜小剂量地塞米松抑制试验
作者以传统的DTP为对照,比较了13种含百日咳无细胞菌苗的DTP(DTaP)的不良反应。这13种DTaP为BSc-1、SSVI-1、CB-2、Mich-2、PM-2、SKB-2、BSc-3P、LPB-3P、SKB-3P、CLL-3F_2