【摘 要】
：
在CCSD(T)/6-311g(d,p)/B3LYP/6-311g(d,p)的基础上对F原子与反式的1,3-丁二烯的反应体系进行了理论研究.计算中发现,这个反应体系有两个形成中间复合物的通道.同时,理论计算
【机 构】
：
中国科学院大连化学物理研究所分子反应动力学国家重点实验室
【基金项目】
：
中国科学院基金;科技部资助项目;国家自然科学基金
论文部分内容阅读
在CCSD(T)/6-311g(d,p)/B3LYP/6-311g(d,p)的基础上对F原子与反式的1,3-丁二烯的反应体系进行了理论研究.计算中发现,这个反应体系有两个形成中间复合物的通道.同时,理论计算结果表明,在交叉分子束的实验中探测到的H原子是通过这两个形成长寿命的中间复合物的通道产生的.而通过同一个复合物通道,生成C2H3+C2H3F的速率要比生成氢原子的低,在交叉分子束实验中要探测到C2H3+C2H3F通道也是很困难的.理论分析的结果还表明,HF也可能是反应中的一个产物,它主要是通过直接抽取反应产生的.
其他文献
We analyze the correlation properties of the Erdos-Rényi random graph (RG) and the Barabási-Albert scale-free network (SF) under the attack and repair strateg
AIM: To observe the effects of acid and bile acid exposure on cell proliferation and the expression of extracellular signal-regulated protein kinase (ERK) and p
A single-mode laser with coupling between additive and multiplicative noise terms is investigated when the multiplicative noise and the coupling between two noi
Intramolecular cyclization of β -methyl substituted epoxide under aprotics (e.g. LDA in benzene) and protic conditions (e.g. LiOH in MeOH/H2O)both gave a mixtu
A series of noble metal catalysts (Ru, Rh, Ir, Pt, and Pd) supported on alumina-stabilized magnesia (Spinel) were used to produce syngas by methane reforming wi
In this article, the author studies the mechanism of formation of necrotic cores in the growth of tumors by using rigorous analysis of a mathematical model. The
Direct decomposition of methane was carried out using a fixed-bed reactor at 700 ℃ for the production of COx-free hydrogen and carbon nanofibers. The catalytic
From the κ symmetric action of ⅡB string in AdS2 × S2 background given by Zhou, we derive the equations of motion. By using the twisted dual transformation w
In this paper, we find the invariant eigen-operators (IEOs) and the energy-level gap of a system with a two-level atom interacting with single mode cavity field
Two new dihydroflavonoids were obtained from the traditional Chinese medicinal herb Patrinia villosa Juss. Their structures were elucidated as (2S)-5, 7, 2′, 6