A theoretical study of the proton transfer process in the spin-forbidden reaction 1~HNO(1~A')+O

来源 :Chinese Science Bulletin | 被引量 : 0次 | 上传用户:song52535
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
The spin-forbidden reaction 1HNO(1A’)+OH-→3NO-(3Σ-)+H2O has been extensively explored using various CASSCF active spaces with MP2 corrections in several basis sets. Natural bond orbital (NBO) analysis, together with the NBO energetic (deletion) analysis, indicates that the two isomers have nearly equal total energy and could compete with each other in the title reaction. More significantly, the singlet/triplet surface crossing regions have been examined and the spinorbit coupling (SOC) and energetics have been computed. The computational results indicate that the SOC is very large at the crossing point T1/S0 trans (ca.40.9 cm-1). Moreover, the T1/S0 trans has a low energy of 10.67 kcal/mol relative to that of trans-S0. Therefore, the surface crossing to the triplet state seems much more efficient at the T1/S0 trans region along the minimum energy path (MEP), However, The values of single (P1ISC) and double (P2ISC) passes estimated at T1/S0 trans show that the ISC occurs with a little probability. The spin-forbidden reaction 1HNO (1A ’) + OH- → 3NO- (3Σ -) + H2O has been extensively explored using various CASSCF active spaces with MP2 corrections in several basis sets. Natural Bond orbital (NBO) analysis, together with the NBO energetic (deletion) analysis, indicates that the two isomers have nearly equal total energy and could compete with each other in the title reaction. More significantly, the singlet / triplet surface crossing regions have been examined and the spinorbit coupling (SOC) and energetics The computational results indicate that the SOC is very large at the crossing point T1 / S0 trans (ca. 40.9 cm -1). Moreover, the T1 / S0 trans has a low energy of 10.67 kcal / mol relative to that of trans-S0. Thus, the surface crossing to the triplet state seems much more efficient at the T1 / S0 trans region along the minimum energy path (MEP), However, The values ​​of single (P1ISC) and double (P2ISC) at T1 / S0 trans show that the ISC occurs with a littl e probability.
其他文献
灾难:摩托艇在海上爆炸“ 2000年7月31日傍晚,天气闷热得没有一丝风。此时,正值炎炎盛夏,白天太阳灸烤的余热尚未褪尽,阵阵溽热搅得心躁难安。” 在上海市崇明县陈家镇东旺沙水
在《天地英雄》前期宣传中,一直以低调著称的何平脱口直言,认为本片是“华语史上从未有过的”,明显的广告宣传味儿其实已经是商业人何平采取的策略。对于电影市场,何平一直都
The adsorption and dissociation of NH3 on Ir{110}(1×2) have been investigated using the densityfunctional calculations at a coverage of 0.25 ML. The adsorption
依照3C的概念,未来的手机既能移动通话,又能上因特网浏览、收发E-mail、进行网上购物……还能收看、收听广播电视节目,玩游戏;此外,它轻薄小巧,甚至可以插在上衣口袋里。在未
与传统的语文课堂相比,新课程理念下的语文课堂教学具有以下几个鲜明的特征。1.语文课堂教学目标的整合性。传统的语文课堂教学目标侧重于知识和技能,很少关注学生获得知识和
基辛格(美国前国务卿——编者注)在登封市停留时,省领导在少林国际饭店设宴招待。席间,基辛格连连感谢主人的盛情,又即兴发挥地说:“美国是发达国家,中国是发展中国家,可是在
回望刚刚结束的2005年之夏,就一个字:热。天气热,娱乐生活更热。有署期大片《头文字D》、《七剑》、《世界之战》展开票房恶战,有热播剧《大宋提刑官》、《仙剑奇侠传》、《杨门
暗夜中的精灵关于浪漫唯美、诡异而离奇的吸血鬼,其确切的起源已无从考证,但无论如何这个神秘的起源一定与血液、生命以及崇拜有关。实际上,在古老的西方,当最初的历史或者
从网络媒体的宣传优势和网络时代高校招生宣传的原则进行分析,建议高职院利用好网络媒体进行招生宣传,网络时代高职院校招生宣传策略,进而实现招生宣传的目标。 From the ad
傅彪去世了,我们永远怀念他。不知道再看冯小刚的贺岁片,少了一个肥胖的背影,是否还适应?高秀敏去世了,我们永远惦记她。不知道今年的春节联欢晚会,没了一个憨厚的大嗓门,是