【摘 要】
：
由于卤族化合物在大气层中的重要作用,氧原子和卤族化合物之间的反应引起了物理化学家们广泛关注。本文首次采用精确的量子波包计算方法讨论了O(1D)+HBr 反应的Coriolis 效应和动力学性质。由于组成该分子体系的氧原子和溴原子的质量大,需要考虑大量的分波贡献。这对严格的量子力学计算提出了巨大的挑战。所以过去的研究中,人们对非零总角动量的分波贡献的计算都采用了Coupled states(CS)近
【机 构】
：
山东大学物理学院,济南250100;山东农业大学信息科学与工程学院,泰安271018 山东大学物理
论文部分内容阅读
由于卤族化合物在大气层中的重要作用,氧原子和卤族化合物之间的反应引起了物理化学家们广泛关注。本文首次采用精确的量子波包计算方法讨论了O(1D)+HBr 反应的Coriolis 效应和动力学性质。由于组成该分子体系的氧原子和溴原子的质量大,需要考虑大量的分波贡献。这对严格的量子力学计算提出了巨大的挑战。所以过去的研究中,人们对非零总角动量的分波贡献的计算都采用了Coupled states(CS)近似。但关于CS 近似的合理性至今没有人给出答案。我们发现,当总角动量量子数较小时,Coriolis 效应可以忽略,说明CS 近似是一个合理的近似。但随着总角动量量子数的增加,Coriolis 效应逐渐增强,当总角动量时,考虑Coriolis 效应的反应几率明显大于CS 近似的结果。由于势能面中较深的势阱引起的共振态的参与,反应几率显示出随着碰撞能振荡的特性。
其他文献
Terahertz(THz)spectra of Alanine polypeptides with different chain lengths and different conformations were investigated by all-atom molecular dynamics(MD)simulations with explictit water.THz absorpti
Alpha-diazocarbonyls play an essential role in electronic microchip production and many other industrial chemistry procedures,which is based upon the photo-induced Wolff rearrangement(WR)to produce ke
Development of isoform-selective HDAC inhibitors is of highly medical importance,while remains as a significant challenge due to their highly structural similarity.Recently we studied the deacetylatio
The guanine nucleotide-binding proteins are responsible for various cellular processes in eukaryotic cells,including heterotrimeric G-proteins and members of Ras-related superfamily.The Ras protein ha
Within the framework of constrained density functional theory(CDFT),the diabatic or charge localized states in electron transfer(ET)are constructed,providing an approach to direct calculation of inner
We presented the charge mobility characteristics of a series of halogen(F,Cl,Br)and methyl 10-substituted 9-anthracenece carboxylic acid molecules using density functional theory(DFT).In order to unde
Phenol is a key intermediate for many chemicals and industrial products,and plays an important role in synthesis of drugs,dyes,and functional polymers.The electron-transfer oxidation of benzene is exp
Benzotrithiophene(BTT)family has seven possible isomers according to the positions of sulfur atoms.However,so far only four of seven BTT isomers and two types of D-A copolymers of BTT have been synthe
A new kind of photochemistry associated with meta-substituted anthraquinone(AQ)was reported,where a novel photoredox reaction reduces the ketone moiety to its alcohol,and the meta-substituted alcohol
The UV-Vis absorption and fluorescence spectra of alpha-carboline(AC)and carbazole(CZ)in different solvents,n-hexane and acetonitrile,have been simulated by using Franck-Condon simulation including in