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
The self-assembly of uranyl-peroxide nanocapsules in aqueous solution is unique in uranium chemistry and has potential applications in the fabrication and reprocessing of actinide-based materials.We p
The intramolecular radical anion cycloadditions of a series of bis(enones)have been explored by DFT(U)B3LYP computational method in conjunction with the 6-311+G(d,p)basis sets.The calculational result
Understanding the dissolution nature of LiCl hydrates is very important for chemical engineering and biochemistry,such as hydrometallurgy and ion recognition.LiCl is also a suitable prototype to inves
A new global ab initio potential energy surface(called ZMB-b)for the 11A" state of the C(1D)+H2 reactive system has been constructed.This is based upon ab initio calculations using the internally cont
Although remarkable progress on palladium-catalyzed direct functionalization of inert C-H bonds has been made,the progress of catalytic enantioselective C-H activation has lagged behind.An impressive
Uranium is the most important fuel in the nuclear reactor.With the increase of demand for uranium in nuclear plants,many efforts havebeen made to search for the new uranium resources.The total amount
Recently,the field of small-molecule-based OPV cells has seen a major thrust towards development of new materials with tunable structures and facile synthesis.[1,2] A series of squaraine dyes form a n
Long-chain perfluorocarboxylic acids(PFCAs)(perfluorinated carbons)lead to serious pollution of surrounding water bodies and might pose a greater risk to human health.An electrochemistry method has be
The many manifestations of aromaticity have long fascinated both experimentalists and theoreticians.[1] Considering that the original definition of aromaticity could be derived from the fact that the