Theoretical study on the photodissociation mechanism of acetyl fluoride(CH3C(O)F)involving S0,S1,and

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:zhuangjun_1988
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
  The electronic structures of the stationary points [transition states(TSs)and minima on seam of crossing(MSXs)] for potential energy surfaces(PES)of acetyl fluoride(CH3C(O)F)in the lowest three electronic states(S0,S1,and T1)have been calculated at CASPT2 and RS2-f12 level of theories.Combining with the surface interaction points,the photolysis mechanisms leading to probable photolysis products have been elucidated.
其他文献
  We will show our continuum(or implicit solvent)finite element/boundary element molecular modeling approaches in computations of molecular surface mesh,Poiss
  The algebraic diagrammatic construction(ADC)scheme for the polarization propagator provides a series of ab initio methods for the calculation of excited sta
会议
  AlN can be employed in mechanical sensors1-3 because of its good piezoelectric properties.In this work,we discussed the effect of uniaxial and biaxial mecha
会议
  The current method of quantum chemistry software development,in which each competing program package duplicates functionality,wastes effort and slows adopti
会议
  Recently,we developed several highly accurate global potential energy surfaces(PESs)of some important systems,including F+HCl、HOCO、F/Cl/O+H2O、H+H2S、H+NH
  Magnesium is a promising candidate for hydrogen storage materials.Here we find that low-index surfaces are not necessarily stable as Mg(100)is the most unst
  Typical sensitizers including n-type and p-type are investigated by a series of theoretical methods for exploring the influence of conjugation bridges on th
  A single Pd atom embedded in mono-and divacancy on graphene(Pd1m-G vs.Pd1d-G),as well as a Pd dimer respective embedded in divacancy,trivacancy and quadvaca
  Molecular interaction is vital in various molecular properties and chemical/biochemical processes.As derived from quantum mechanics methods,energy decomposi
  A theoretical study for the degradation of acrylonitrile(CH2=CHCN)by reaction with chlorine atom has been carried out using quantum chemical methods.The B3L
会议