Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they...Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they are multi-step channels, which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore, the two pathways should be main reaction channels in experiments.展开更多
A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrON...A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.展开更多
A new planar isomer of HNC3 system, H-cCNC-C, is theoretically predicted by means of B3LYP and CCSD(T) methods. The suggested species can isomerize into other five kinetically more stable isomers, which have been expe...A new planar isomer of HNC3 system, H-cCNC-C, is theoretically predicted by means of B3LYP and CCSD(T) methods. The suggested species can isomerize into other five kinetically more stable isomers, which have been experimentally identified, with relatively higher reaction barriers. In view of its higher kinetic stability, we can reasonably believe that the obtained species H-cCNC-C can be experimentally observed in future studies.展开更多
Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which ha...Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for HP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.展开更多
Aluminum\|cobalt co\|substituted \%α\%\|Ni(OH)\-2 was prepared by means of the titration method in a buffer solution,the structure was characterized by XRD analysis. With above mentioned \%α\%\|Ni(OH)\-2 as the posi...Aluminum\|cobalt co\|substituted \%α\%\|Ni(OH)\-2 was prepared by means of the titration method in a buffer solution,the structure was characterized by XRD analysis. With above mentioned \%α\%\|Ni(OH)\-2 as the positive electrode of a nickel\|metal hydride cell,the discharge performances were examined by constant\|current charge\|discharge experiments. In comparison with the electrodes made of aluminum substituted or cobalt substituted Ni(OH)\-2 materials,the aluminum\|cobalt co\|substituted composite electrodes possess an excellent electrochemical performance and are of practical significance.展开更多
Three new isomers of FCH2CP system, F(H)CCPH (1), F-cCPC-H(H) (2) and F-cCC(H)P-H (3), are predicted by means of B3LYP and CCSD(T) (single-point) methods with 6-311++G(d,p) and 6-311++G(2df,2p) basis sets, respectivel...Three new isomers of FCH2CP system, F(H)CCPH (1), F-cCPC-H(H) (2) and F-cCC(H)P-H (3), are predicted by means of B3LYP and CCSD(T) (single-point) methods with 6-311++G(d,p) and 6-311++G(2df,2p) basis sets, respectively. The three calculated isomers can isomerize into thermodynamically the most stable species F-cPC(H)C-H, which has been suggested in previous theoretical studies, with relatively higher reaction barriers. In view of their higher thermodynamic and kinetic stability, we believe that the three species can be detected in future experiments.展开更多
The dispersing process of polyacenic semiconductor(PAS) in polyethylene(PE) was simulated by using molecular dynamics(MD) methods. The results show that this process can be divided into three stages. In the first stag...The dispersing process of polyacenic semiconductor(PAS) in polyethylene(PE) was simulated by using molecular dynamics(MD) methods. The results show that this process can be divided into three stages. In the first stage, PAS particles in the crystal region of PE are expelled to the amorphous region; in the second stage, PAS particles aggregate due to small surface areas and PE chains are adjusted continuously, which makes the crystal region complete; PAS particles are separated from each other and the total energy increases in the third stage. During the whole dispersing process, PAS particles are more stable in the amorphous region than in the crystal region. All the simulation results are in good agreement with the experimental results.展开更多
基金This work is supported by the National Natural Science Foundation of China (No. 20171015 20171016)+1 种基金 the Natural Science Foundation of Heilongjiang Province (No. E00-16) and the Science Foundation for Excellent Youth of Heilongjiang University (2002
文摘Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they are multi-step channels, which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore, the two pathways should be main reaction channels in experiments.
基金the National Natural Science Foundation of China(No,20171015,20171016)the Natural Science Foundation of Hcilongiiang Province of China(No.E00-16)the Science Foundation for Excellent Youth of Hcilongjiang University(2002)．
文摘A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.
文摘A new planar isomer of HNC3 system, H-cCNC-C, is theoretically predicted by means of B3LYP and CCSD(T) methods. The suggested species can isomerize into other five kinetically more stable isomers, which have been experimentally identified, with relatively higher reaction barriers. In view of its higher kinetic stability, we can reasonably believe that the obtained species H-cCNC-C can be experimentally observed in future studies.
基金This work is supported by the National Natural Science Foundation of China(No.20171016,20271019)the Natural Science Foundation of Heilongjiang Province of China(No.E00-16)+1 种基金the Doctoral Start-up Foundation of Heilongjiang University(2002)the Science Foundation for Excellent Youth of Heilongjiang University(J200106).
文摘Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for HP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.
文摘Aluminum\|cobalt co\|substituted \%α\%\|Ni(OH)\-2 was prepared by means of the titration method in a buffer solution,the structure was characterized by XRD analysis. With above mentioned \%α\%\|Ni(OH)\-2 as the positive electrode of a nickel\|metal hydride cell,the discharge performances were examined by constant\|current charge\|discharge experiments. In comparison with the electrodes made of aluminum substituted or cobalt substituted Ni(OH)\-2 materials,the aluminum\|cobalt co\|substituted composite electrodes possess an excellent electrochemical performance and are of practical significance.
文摘Three new isomers of FCH2CP system, F(H)CCPH (1), F-cCPC-H(H) (2) and F-cCC(H)P-H (3), are predicted by means of B3LYP and CCSD(T) (single-point) methods with 6-311++G(d,p) and 6-311++G(2df,2p) basis sets, respectively. The three calculated isomers can isomerize into thermodynamically the most stable species F-cPC(H)C-H, which has been suggested in previous theoretical studies, with relatively higher reaction barriers. In view of their higher thermodynamic and kinetic stability, we believe that the three species can be detected in future experiments.
文摘The dispersing process of polyacenic semiconductor(PAS) in polyethylene(PE) was simulated by using molecular dynamics(MD) methods. The results show that this process can be divided into three stages. In the first stage, PAS particles in the crystal region of PE are expelled to the amorphous region; in the second stage, PAS particles aggregate due to small surface areas and PE chains are adjusted continuously, which makes the crystal region complete; PAS particles are separated from each other and the total energy increases in the third stage. During the whole dispersing process, PAS particles are more stable in the amorphous region than in the crystal region. All the simulation results are in good agreement with the experimental results.
