【摘 要】
：
使用(U)B3LYP方法.选用6-311++G(d,p)基组,研究了在无场和不同外加电场强度下高价乙炔阳离子[C2Hn+2(n==2,3 4)]的结构、稳定性以及去质子化解离反应.研究表明,在无场下,C2H2
【机 构】
：
中国科学院研究生院化学与化学工程学院
论文部分内容阅读
使用(U)B3LYP方法.选用6-311++G(d,p)基组,研究了在无场和不同外加电场强度下高价乙炔阳离子[C2Hn+2(n==2,3 4)]的结构、稳定性以及去质子化解离反应.研究表明,在无场下,C2H2+2和C2H3+2是稳定的,但C2H4+2不稳定,自发解离生成两个C+和两个H+,C2H4+2的这种解离归因于库仑爆炸.当外加电场强度达到0.06 a.u.时,C2H2+2自发解离生成C2H++H+;而对于C2H3+2,当外加电场仅为0.0075 a.u.时,自发解离生成C2H2++H+.C2H2+2和C2H3+2在场中的这种自发解离被归结为场致解离.
其他文献
As an additive of gasoline, methyl tert-butyl ether (MTBE) has a higher solubility in water, which is about 20 times as high as that of benzene. This characteri
The production and consumption of natural gas in China has been developing rapidly in recent years. It is expected that the annual growth rate of the demand for
从一个新的角度出发,对应每个观测值引入一个识别变量,基于识别变量的后验概率提出一种新的粗差定位的Bayes方法,并构造相应的均值漂移模型给出粗差估算的Bayes方法.由于识别
This paper brings forward the concept of stability of the spatial structure of urban agglomeration (UA) based on Central Place Theory by introducing centrality
利用透射电子显微镜(TEM)详细分析了不同剂量的质子辐照纯铝薄膜样品的微观结构,质子的能量E=160keV.实验表明,质子辐照能够在Al薄膜中诱发空位位错圈,在实验范围内,位错密度
To satisfy the growing of land demand from economic development, a large scale of land reclamation from sea has been carried out in Inner Lingdingyang Bay in th
对冲击荷载作用下Winlder地基上横观各向同性浅球壳的非线性动力响应进行研究.考虑壳的几何非线性,建立适合任意边界的Winkler地基上浅球壳受冲击荷载作用下的非线性运动微分
It is crucial to conduct the land use/cover research to obtain the global change information. Urban area is one of the most sensitive areas in land use/cover ch
在100～400 MPa压力、保压20 min的条件下处理酱油酿造菌种--米曲霉,研究高压对米曲霉存活率、形态特征、生理性质、蛋白酶、淀粉酶活性等的影响,并诱变筛选优良菌株.结果表明: