Nonequilibrium solvation theory: Comparison, modification and application

来源 :科学通报 | 被引量 : 0次 | 上传用户:ZYONGF
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
Faults existing in the current theories of non- equilibrium solvation have been clarified in this report. Based on a novel expression of solvation free energy for nonequilibrium, generalized formulations of solvent reor- ganization energy for electron transfer and of solvation shift for spectrum have been established. Furthermore, a new form of solvent reorganization energy for electron transfer in two-sphere case, which greatly differs from the one by Mar- cus, has been deduced. A single-sphere model for solvation shift of spectrum has been put forward both by deducing the generalized formulations and by showing the correct forms of self-energy of reaction field. It has been concluded that the current theories overestimate the solvent reorganization energy and the solvation shift by a factor of about 2. By apply- ing the models established, the discrepancies between the theory and experiments before have been perfectly explained.
其他文献
The adsorption and assembling of bacteriochlorophyll c (BChl c) on a highly oriented pyrolytic graphite (HOPG) surface have been investigated by the scanning tu
文章对作为暗能量候选者之一的Quintessence场与物质的相互作用及其在宇宙学中的应用进行了研究,通过引入Quintessence与重子流的耦合合理地解释了重子与反重子的不对称性.另
Three tree-ring rainfall reconstructions from China and Korea are used in this paper to investigate the East Asian summer monsoon-related precipitation variatio
The idea and main theoretical results of the global analysis theory of climate system are briefly summarized in this paper. A theorem on the global behavior of
利用同位旋相关的量子分子动力学模型研究了中能重离子碰撞中同位旋分馏过程.研究结果表明自由粒子中质比与碎片中质比的比值即同位旋分馏强度灵敏地依赖于对称势,而对同位旋
利用蒙特卡罗方法模拟了漂移室的随机噪声和对其性能的影响,分别考虑了击中丝和非击中丝的时间道和电荷道的噪声,给出了径迹效率和动量分辨随噪声水平和噪声分布的变化情况.
C60·2CHBr3 polycrystalline powder was prepared by the solution method. The vibrational modes of the sample were studied by Raman scattering and infrared adsorp
应用Faddeev-Jackiw方法对Abel Chern-Simons项与复标量场耦合系统进行正则量子化,它表明用这种方法进行量子化更加直接和优美.
LiNbO3 waveguiding films with highly C-axis orientation and superior crystallographic quality have been deposited on the amorphous SiO2 buffer layer ofSi wafer
A difference scheme with four conservation properties for solving the spherical barotropic shallow water equations is constructed, based on a proper formulae of