The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface...The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. （J. Chem. Phys. 119, 3063 （2003））. The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.展开更多
The sodium expansion curves of semi-graphitic cathode measured with the improved Rapoport-Samoilenko apparatus. The and TiB2/C composite cathode with different TiB2 contents were mathematic model of the sodium expansi...The sodium expansion curves of semi-graphitic cathode measured with the improved Rapoport-Samoilenko apparatus. The and TiB2/C composite cathode with different TiB2 contents were mathematic model of the sodium expansion was deduced on the basis of the experimental results. The sodium expansion parameter （a） and penetration rate factor （Q）, were introduced into the model The model was validated with the experimental sodium expansion curves self-measured and reported. The results show that the variation tendency of the sodium expansion parameter （a） and penetration rate factor （Q） is consistent with that of the experimental curves. The model is capable of not only conveniently judging the cathode quality, but also favorably establishing a unified standard of the resistance to sodium penetration of cathode.展开更多
The vector transformation and pole reduction from the total-field anomaly are signifi cant for the interpretation.We examined these industry-standard processing procedures in the Fourier domain.We propose a novel iter...The vector transformation and pole reduction from the total-field anomaly are signifi cant for the interpretation.We examined these industry-standard processing procedures in the Fourier domain.We propose a novel iteration algorithm for regional magnetic anomalies transformations to derive the vertical-component data from the total-field measurements with the variation in the core-fi eld direction over the region.Additionally,we use the same algorithm to convert the calculated vertical-component data into the corresponding data at the pole and realize the processing of diff erential reduction to the pole(DRTP).Unlike Arkani-Hamed’s DRTP method,the two types of iterative algorithms have the same forms,and DRTP is realized by implementing this algorithm twice.The synthetic model’s calculation results show that the method has high accuracy,and the fi eld data processing confi rms its practicality.展开更多
Quasiclassical trajectory calculation of the title reaction O（^3P）＋H2→OH＋H at three different scattering energies of 0.5, 0.75, and 1.0 eV on the lowest electronic potential energy surface 1^3A＂ has been done. D...Quasiclassical trajectory calculation of the title reaction O（^3P）＋H2→OH＋H at three different scattering energies of 0.5, 0.75, and 1.0 eV on the lowest electronic potential energy surface 1^3A＂ has been done. Distribution P（θr） of polar angles between the relative velocityk of the reactant and rotational angular momentum vector j＇ of the product, distribution P（φr） of the azimuthal as well as dihedral angles correlating k-k＇-j＇, 3-dimensional distri-bution, and polarization-dependent differential cross sections （PDDCSs）dependent upon the scattering angle of the product molecule OH between the relative velocity k of the reactant and k＇ of the product at different scattering energies of 0.5, 0.75, and 1.0 eV are presented and discussed.展开更多
White organic light-emitting diodes （WOLEDs） with a structure of indium-tin-oxide （ITO）/N,N＇-bis- （1-naphthyl）-N,N＇-diphenyl- （1, 1＇-biphenyl）-4,4＇-diamine （NPB）/1,2,3,4,5,6-hexakis（9,9-diethyl-9H-fluor...White organic light-emitting diodes （WOLEDs） with a structure of indium-tin-oxide （ITO）/N,N＇-bis- （1-naphthyl）-N,N＇-diphenyl- （1, 1＇-biphenyl）-4,4＇-diamine （NPB）/1,2,3,4,5,6-hexakis（9,9-diethyl-9H-fluoren-2- yl）benzene （HKEthFLYPh）/5,6,11,12-tetraphenylnaphtacene （rubrene）/tris（8-hydroxyquinoline） aluminum （Alq3）/Mg：Ag were fabricated by vacuum deposition method, in which a novel star-shaped hexafluorenyl- benzene HKEthFLYPh was used as an energy transfer layer, and an ultrathin layer of rubrene was inserted between HKEthFLYPh and Alq3 layers as a yellow light-emitting layer instead of using a time-consuming doping process. A fairly pure WOLED with Commissions Internationale De L＇Eclairage （CIE） coordinates of （0.32, 0.33） was obtained when the thickness of rubrene was 0.3 nm, and the spectrum was insensitive to the applied voltage. The device yielded a maximum luminance of 4816 cd/m2 at 18 V.展开更多
Electrochimcal behaviors of rusticyanin （Rus.） isolated from Acidithiobacillus ferrooxidans were investigated through Rus.-ZnS-QDs/L-Cys/Au electrode. The cyclic voltammetric results indicate that rusticyanin immobi...Electrochimcal behaviors of rusticyanin （Rus.） isolated from Acidithiobacillus ferrooxidans were investigated through Rus.-ZnS-QDs/L-Cys/Au electrode. The cyclic voltammetric results indicate that rusticyanin immobilized on the surface of Rus.-ZnS-QDs/L-Cys/Au electrode can undergo a direct quasi-reversible electrochemical reaction. The immobilized rusticyanin is not denatured and still retains its activity in the temperature range of 19-43 ℃. The reduction ability of the protein increases and its oxidation ability becomes weak with the increase of pH from 6.0 to 7.8. Fe^2＋ ions in the solution can promote the electron transfer kinetics of the immobilized rusticyanin and make its peak potentials （φp） markedly move negatively.展开更多
Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm^-1, this feature has not been observed in the Sum Frequency...Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm^-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy （SFG-VS） in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.展开更多
Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good ...Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.展开更多
The top-pair production in association with a Z^0-boson at a photon-photon collider is an important process in probing the coupling between top-quarks and vector boson and discovering the signature of possible new phy...The top-pair production in association with a Z^0-boson at a photon-photon collider is an important process in probing the coupling between top-quarks and vector boson and discovering the signature of possible new physics. We describe the impact of the complete supersymmetric QCD （SQCD） next-to-leading order （NLO） radiative corrections on this process at a polarized or unpolarized photon collider, and make a comparison between the effects of the SQCD and the standard model （SM） QCD. We investigate the dependence of the lowest-order （LO） and QCD NLO corrected cross sections in both the SM and minimal supersymmetric standard model （MSSM） on colliding energy √s in different polarized photon collision modes. The LO, SM NLO, and SQCD NLO corrected distributions of the invariant mass of tt^--pair and the transverse momenta of final Z^0-boson are presented. Our numerical results show that the pure SQCD effects in γγ →tt^- Z^0 process can be more significant in the ＋＋ polarized photon collision mode than in other collision modes, and the relative SQCD radiative correction in unpolarized photon collision mode varies from 32.09% to -1.89% when √s goes up from 500 GeV to 1.5 TeV.展开更多
基金ACKNOWLEDGMENTS The authors thank Prof. Ke-li Han for providing stereodynamics QCT code, and thank Dr. T. S. Ho and Prof. H. Rabitz for providing the potential energy surface. This work is supported by the National Natural Science Foundation of China （No.10947103）, the Foundation for Outstanding Young Scientist in Shandong Province （No.2008BS01017）, and the Young Fhnding of Jining University （No.2009QNKJ02）.
文摘The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. （J. Chem. Phys. 119, 3063 （2003））. The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.
基金Project(2005CB623703) supported by the Major State Basic Research and Development Program of ChinaProject(2008AA030502) supported by the National High-Tech Research and Development Program of ChinaProject(GUIKEJI0639032) supported by the Science Fund Project of Guangxi Province, China
文摘The sodium expansion curves of semi-graphitic cathode measured with the improved Rapoport-Samoilenko apparatus. The and TiB2/C composite cathode with different TiB2 contents were mathematic model of the sodium expansion was deduced on the basis of the experimental results. The sodium expansion parameter （a） and penetration rate factor （Q）, were introduced into the model The model was validated with the experimental sodium expansion curves self-measured and reported. The results show that the variation tendency of the sodium expansion parameter （a） and penetration rate factor （Q） is consistent with that of the experimental curves. The model is capable of not only conveniently judging the cathode quality, but also favorably establishing a unified standard of the resistance to sodium penetration of cathode.
基金supported by the National Key R&D Program of China (No. 2017YFC0602000)the China Geological Survey Project (Nos. DD20191001 and DD20189410)。
文摘The vector transformation and pole reduction from the total-field anomaly are signifi cant for the interpretation.We examined these industry-standard processing procedures in the Fourier domain.We propose a novel iteration algorithm for regional magnetic anomalies transformations to derive the vertical-component data from the total-field measurements with the variation in the core-fi eld direction over the region.Additionally,we use the same algorithm to convert the calculated vertical-component data into the corresponding data at the pole and realize the processing of diff erential reduction to the pole(DRTP).Unlike Arkani-Hamed’s DRTP method,the two types of iterative algorithms have the same forms,and DRTP is realized by implementing this algorithm twice.The synthetic model’s calculation results show that the method has high accuracy,and the fi eld data processing confi rms its practicality.
文摘Quasiclassical trajectory calculation of the title reaction O（^3P）＋H2→OH＋H at three different scattering energies of 0.5, 0.75, and 1.0 eV on the lowest electronic potential energy surface 1^3A＂ has been done. Distribution P（θr） of polar angles between the relative velocityk of the reactant and rotational angular momentum vector j＇ of the product, distribution P（φr） of the azimuthal as well as dihedral angles correlating k-k＇-j＇, 3-dimensional distri-bution, and polarization-dependent differential cross sections （PDDCSs）dependent upon the scattering angle of the product molecule OH between the relative velocity k of the reactant and k＇ of the product at different scattering energies of 0.5, 0.75, and 1.0 eV are presented and discussed.
基金This work was supported by the National Natural Science Foundation of China （No.60425101 and No.20674049）, the Program for New Century Excellent Talents in University （No.NCET-06-0812）, and the Young Talent Project at University of Electronic Science and Technology of China （No.060206）.
文摘White organic light-emitting diodes （WOLEDs） with a structure of indium-tin-oxide （ITO）/N,N＇-bis- （1-naphthyl）-N,N＇-diphenyl- （1, 1＇-biphenyl）-4,4＇-diamine （NPB）/1,2,3,4,5,6-hexakis（9,9-diethyl-9H-fluoren-2- yl）benzene （HKEthFLYPh）/5,6,11,12-tetraphenylnaphtacene （rubrene）/tris（8-hydroxyquinoline） aluminum （Alq3）/Mg：Ag were fabricated by vacuum deposition method, in which a novel star-shaped hexafluorenyl- benzene HKEthFLYPh was used as an energy transfer layer, and an ultrathin layer of rubrene was inserted between HKEthFLYPh and Alq3 layers as a yellow light-emitting layer instead of using a time-consuming doping process. A fairly pure WOLED with Commissions Internationale De L＇Eclairage （CIE） coordinates of （0.32, 0.33） was obtained when the thickness of rubrene was 0.3 nm, and the spectrum was insensitive to the applied voltage. The device yielded a maximum luminance of 4816 cd/m2 at 18 V.
基金Project(2010CB630903) supported by the National Basic Research Program of ChinaProject(50621063) supported by the National Natural Science Foundation of China
文摘Electrochimcal behaviors of rusticyanin （Rus.） isolated from Acidithiobacillus ferrooxidans were investigated through Rus.-ZnS-QDs/L-Cys/Au electrode. The cyclic voltammetric results indicate that rusticyanin immobilized on the surface of Rus.-ZnS-QDs/L-Cys/Au electrode can undergo a direct quasi-reversible electrochemical reaction. The immobilized rusticyanin is not denatured and still retains its activity in the temperature range of 19-43 ℃. The reduction ability of the protein increases and its oxidation ability becomes weak with the increase of pH from 6.0 to 7.8. Fe^2＋ ions in the solution can promote the electron transfer kinetics of the immobilized rusticyanin and make its peak potentials （φp） markedly move negatively.
文摘Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm^-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy （SFG-VS） in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.
基金The project was supported by the National Science Foundation (29773021) Provincial Educational Foundation of Jiangsu (98KJB150001).
文摘Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.
基金Supported in part by the National Natural Science Foundation of China under Grant Nos.10575094 and 10875112the National Science Fund for Fostering Talents in Basic Science under Grant No.J0630319+1 种基金Specialized Research Fund for the Doctoral Program of Higher Education (SRFDP) under Grant No.20050358063a Special Fund Sponsored by Chinese Academy of Sciences
文摘The top-pair production in association with a Z^0-boson at a photon-photon collider is an important process in probing the coupling between top-quarks and vector boson and discovering the signature of possible new physics. We describe the impact of the complete supersymmetric QCD （SQCD） next-to-leading order （NLO） radiative corrections on this process at a polarized or unpolarized photon collider, and make a comparison between the effects of the SQCD and the standard model （SM） QCD. We investigate the dependence of the lowest-order （LO） and QCD NLO corrected cross sections in both the SM and minimal supersymmetric standard model （MSSM） on colliding energy √s in different polarized photon collision modes. The LO, SM NLO, and SQCD NLO corrected distributions of the invariant mass of tt^--pair and the transverse momenta of final Z^0-boson are presented. Our numerical results show that the pure SQCD effects in γγ →tt^- Z^0 process can be more significant in the ＋＋ polarized photon collision mode than in other collision modes, and the relative SQCD radiative correction in unpolarized photon collision mode varies from 32.09% to -1.89% when √s goes up from 500 GeV to 1.5 TeV.
