典型文献
EOM-CCSD-Based Neural Network Diabatic Potential Energy Matrix for 1πσ*-Mediated Photodissociation of Thiophenol
文献摘要：
A new diabatic potential energy matrix(PEM)of the coupled 1ππ* and 1πσ* states for the 1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of the PEM was specifically achieved by our recent method[Chin.J.Chem.Phys.34,825(2021)],which was based on adiabatic energies without the associ-ated costly derivative couplings.The equation of motion coupled cluster with single and double ex-citations(EOM-CCSD)method was employed to compute adiabatic energies of two excited states in this work due to its high accuracy,sim-plicity,and efficiency.The PEM includes three dimensionalities,namely the S-H stretch,C-S-H bend,and C-C-S-H torsional coordinates.The root mean square errors of the NN fitting for the S1 and S2 states are 0.89 and 1.33 meV,respectively,suggesting the high accuracy of the NN method as expected.The calculated lifetimes of the S1 vibronic 00 and 31 states are found to be in reasonably good agreement with available theoretical and experi-mental results,which validates the new EOM-CCSD-based PEM fitted by the NN approach.The combination of the diabatization scheme solely based on the adiabatic energies and the use of EOM-CCSD method makes the construction of reliable diabatic PEM quite simple and efficient.
文献关键词：
中图分类号：
作者姓名：
Siting Hou;Chaofan Li;Huixian Han;Changjian Xie
作者机构：
Institute of Modern Physics,Shaanxi Key Laboratory for Theoretical Physics Frontiers,Northwest University Xi'an 710127,China;School of Physics,Northwest University,Xi'an 710127,China
文献出处：
引用格式：
[1]Siting Hou;Chaofan Li;Huixian Han;Changjian Xie-.EOM-CCSD-Based Neural Network Diabatic Potential Energy Matrix for 1πσ*-Mediated Photodissociation of Thiophenol)[J].化学物理学报（英文版）,2022(03):461-470
A类：
Diabatic,Photodissociation,Thiophenol,photodissociation,thiophenol,diabatization,plicity,dimensionalities,vibronic
B类：
EOM,CCSD,Based,Neural,Network,Potential,Energy,Matrix,Mediated,new,potential,energy,matrix,PEM,coupled,states,mediated,was,constructed,using,neural,network,NN,approach,specifically,achieved,by,our,recent,method,Chin,Chem,Phys,which,adiabatic,energies,without,associ,costly,derivative,couplings,equation,motion,cluster,single,double,citations,employed,compute,excited,this,due,its,high,accuracy,efficiency,includes,three,namely,stretch,bend,torsional,coordinates,root,mean,square,errors,fitting,S1,S2,meV,respectively,suggesting,expected,calculated,lifetimes,found,reasonably,good,agreement,available,theoretical,experi,mental,results,validates,fitted,combination,scheme,solely,use,makes,construction,reliable,quite,simple,efficient
AB值：
0.509599
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