A semiclassical study on quantum dynamical effects in Raman spectra of liquid water

来源 :第十五届全国化学动力学会议 | 被引量 : 0次 | 上传用户:xiaojas
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
  Liquid water is of great interest due to its important role in many processes in nature.We focus on quantum dynamical effects and the isotopic effects in Raman spectra of liquid water [1] using the linearized semiclassical initial value representation(LSC-IVR)with the local Gaussian approximation(LGA)[2-4] and an ab initio-based,polarizable water model for inter-and intramolecular vibrational spectroscopy(POLI2VS)[5].
其他文献
  The ZnO|ZrO2(or ZnO|YSZ)interfaces are of widely interests in experiments,however,the study on their adhesive strength is rare.Works of separation for(0001)
会议
  Artificial metalloenzyme has both activity of transition metal catalysts and selectivity of enzymes,so research of artificial metalloenzyme has become a new
会议
  Hydrotalcite and montmorillonite are widely used as catalysts and carriers in the field of petrochemical engineering.A novel complex material is introduced
会议
  Improving the catalytic selectivity of Pd catalysts is of key importance for various industrial processes.Given the unique properties of single-atom catalys
会议
  The B3LYP/6-31+G(d)method of density functional theory(DFT)was used to study thermodynamic properties.The heat of formation(HOF)and calculated density were
会议
  Langevin dynamics is a typical thermostat for canonical MD simulations.Various schemes may be proposed for numerical integration of the Langevin equation.Ac
会议
会议
  Quantum chemical method has been employed to study the interaction between bismuth ion and H2O/CO2 molecules on B3LYP level in the reaction system of the Bi
会议
  We show a unified second-order scheme for constructing simple,robust and accurate algorithms for typical thermostats for configurational sampling for the ca
会议
会议