The geometries of the reactants and product for the titled reaction are optimized at CAS(3,3)+1+2/cc-pvDZ level. The energetics of some crucial points along the minimum energy path are refined by CAS(3,3)+1+2/cc-pvTZ ...The geometries of the reactants and product for the titled reaction are optimized at CAS(3,3)+1+2/cc-pvDZ level. The energetics of some crucial points along the minimum energy path are refined by CAS(3,3)+1+2/cc-pvTZ method. Based on RRKM theory, the rate constants for the titled reaction are calculated with the geometries and frequencies of CAS(3,3)+1+2/cc-pvDZ. The obtained values are in good agreement with the experimental ones.展开更多
The properties of C-H vibration softening for CH2 and CHa radicals absorbed on Cun（n=1-6） clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the ab...The properties of C-H vibration softening for CH2 and CHa radicals absorbed on Cun（n=1-6） clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the absorption of CH2 on Cu clusters is stronger than the case of CH3. The vibrational frequencies of C-H bonding agree with the experimental results obtained for CH2 and CH3 absorbed on Cu（111）. With the increase of cluster size, the softening （Einstein shift） of C-H vibrational modes become stronger.展开更多
在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三...在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三重态势能面上,CH_4+CH_2OO可能是主要的产物,其产生需要克服67.6 k J·mol^(-1)的势垒。展开更多
A 54 -electron fullerene acceptor,indene bis-methano[60]fullerene(IBMF),having one indene and two sterically compact CH2 groups was developed.Using P3HT as donor,IBMF solar cells gave a PCE of 5.18%,which is higher th...A 54 -electron fullerene acceptor,indene bis-methano[60]fullerene(IBMF),having one indene and two sterically compact CH2 groups was developed.Using P3HT as donor,IBMF solar cells gave a PCE of 5.18%,which is higher than that for solar cells based on IC60TA,which has three indenes.The superior performance of IBMF solar cells originates from higher mobility of IBMF and better morphology for IBMF/P3HT blend films.展开更多
文摘The geometries of the reactants and product for the titled reaction are optimized at CAS(3,3)+1+2/cc-pvDZ level. The energetics of some crucial points along the minimum energy path are refined by CAS(3,3)+1+2/cc-pvTZ method. Based on RRKM theory, the rate constants for the titled reaction are calculated with the geometries and frequencies of CAS(3,3)+1+2/cc-pvDZ. The obtained values are in good agreement with the experimental ones.
文摘The properties of C-H vibration softening for CH2 and CHa radicals absorbed on Cun（n=1-6） clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the absorption of CH2 on Cu clusters is stronger than the case of CH3. The vibrational frequencies of C-H bonding agree with the experimental results obtained for CH2 and CH3 absorbed on Cu（111）. With the increase of cluster size, the softening （Einstein shift） of C-H vibrational modes become stronger.
基金supported by the Natural Science Foundation of Education Department of Henan Province(No.14A150041)~~
文摘在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三重态势能面上,CH_4+CH_2OO可能是主要的产物,其产生需要克服67.6 k J·mol^(-1)的势垒。
基金supported by the"100 Talents Program"of the Chinese Academy of Sciencesthe National Natural Science Foundation of China(21374025,21372053,and 21102028)
文摘A 54 -electron fullerene acceptor,indene bis-methano[60]fullerene(IBMF),having one indene and two sterically compact CH2 groups was developed.Using P3HT as donor,IBMF solar cells gave a PCE of 5.18%,which is higher than that for solar cells based on IC60TA,which has three indenes.The superior performance of IBMF solar cells originates from higher mobility of IBMF and better morphology for IBMF/P3HT blend films.
