典型文献
Full-Dimensional Potential Energy Surfaces of Ground((X)2A')and Excited(?2A")Electronic States of HCO and Absorption Spectrum
文献摘要：
In this work,high-fidelity full-dimensional poten-tial energy surfaces(PESs)of the ground((X)2A')and first doublet excited(?2A")electronic states of HCO were constructed using neural network method.In total,4624 high-level ab initio points have been used which were calculated at Davidson corrected internally contracted MRCI-F12 level of theory with a quite large basis set(ACV5Z)with-out any scaling scheme.Compared with the results obtained from the scaled PESs of Ndengué et al.,the absorption spectrum based on our PESs has slightly larger intensity,and the peak po-sitions are shifted to smaller energy for dozens of wavenumbers.It is indicated that the scaling of potential energy may make some unpredictable difference on the dynamical re-sults.However,the resonance energies based on those scaled PESs are slightly closer to the current available experimental values than ours.Nevertheless,the unscaled high-level PESs developed in this work might provide a platform for further experimental and theoretical photodissociation and collisional dynamic studies for HCO system.
文献关键词：
中图分类号：
作者姓名：
Qixin Chen;Shanyu Han;Xixi Hu;Daiqian Xie
作者机构：
Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry,School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210023,China;Department of Chemistry and Chemical Biology,University of New Mexico,Albuquerque,New Mexico 87131,USA;c.Kuang Yarning Honors School,Institute for Brain Sciences,Nanjing University,Nanjing 210023,China
文献出处：
引用格式：
[1]Qixin Chen;Shanyu Han;Xixi Hu;Daiqian Xie-.Full-Dimensional Potential Energy Surfaces of Ground((X)2A')and Excited(?2A")Electronic States of HCO and Absorption Spectrum)[J].化学物理学报（英文版）,2022(02):303-310
A类：
PESs,ACV5Z,Ndengu,unscaled,photodissociation
B类：
Full,Dimensional,Potential,Energy,Surfaces,Ground,2A,Excited,Electronic,States,HCO,Absorption,Spectrum,In,this,high,fidelity,full,dimensional,energy,surfaces,ground,first,doublet,excited,electronic,states,were,constructed,using,neural,network,method,total,level,initio,points,have,been,used,which,calculated,Davidson,corrected,internally,contracted,MRCI,F12,theory,quite,basis,set,out,any,scaling,scheme,Compared,results,obtained,from,absorption,spectrum,has,slightly,larger,intensity,peak,sitions,shifted,smaller,dozens,wavenumbers,It,indicated,that,potential,may,make,some,unpredictable,difference,dynamical,However,resonance,energies,those,closer,current,available,experimental,values,than,ours,Nevertheless,developed,might,provide,platform,further,theoretical,collisional,studies,system
AB值：
0.601689
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