The N（2D） ＋ HD （v = 0, j = 0） reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. （Li Y, Yuan J, Chen M, Ma ...The N（2D） ＋ HD （v = 0, j = 0） reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. （Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686）. The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH ＋ D and ND ＋ H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.展开更多
A new compound {[Bi（trans-DAM）（cis-DAM）（H2O）]NO3·H2O}n 1 derived from bismuth and the flexible ligand N,N＇-diacetic acid imidazolium chloride （H2DAMCl） was obtained by hydrothermal synthesis and characte...A new compound {[Bi（trans-DAM）（cis-DAM）（H2O）]NO3·H2O}n 1 derived from bismuth and the flexible ligand N,N＇-diacetic acid imidazolium chloride （H2DAMCl） was obtained by hydrothermal synthesis and characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic P21/c space group with a = 9.2298（18）, b = 13.339（3）, c = 17.090（3） , β = 105.38（2）°, V = 2028.7（7）A^3, Z = 4, C14H18N5O13Bi, Mr = 673.31, Dc = 2.204 g/cm^3, F（000） = 1296, μ = 8.772 mm-1, the final R = 0.0472 and wR = 0.1441 for 4129 observed reflections （I 〉 2σ（I））. In 1, the carboxylic groups from DAM- ligands adopt a cheating mode to link bismuth ions to form a 2D sheet network. These sheets are further connected by hydrogen bonding interactions to give an interesting 3D supramolecular framework. 2D correlation analysis of IR of 1 with thermal and magnetic perturbation was introduced to ascertain the characteristic adsorption of the groups overlapped in the 1D IR spectrum. Additionally, compound 1 exhibits fluorescent emission at room temperature.展开更多
In this work, a new numerical technique is proposed for the resolution of a fluid model based on three Boltzmann moments. The main purpose of this technique is to calculate electric and physical properties in the non-...In this work, a new numerical technique is proposed for the resolution of a fluid model based on three Boltzmann moments. The main purpose of this technique is to calculate electric and physical properties in the non-equilibrium electric discharge at low pressure. The transport and Poisson＇s equations form a self-consistent model. This equation system is written in cylindrical coordinates following the geometric shape of a plasma reactor. Our transport equation system is discretized using the finite volume approach and resolved by the N-BEE explicit scheme coupled to the time splitting method. This programming structure reduces computation time considerably. The 2D code is carried out and tested by comparing our results with those found in literature.展开更多
文摘The N（2D） ＋ HD （v = 0, j = 0） reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. （Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686）. The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH ＋ D and ND ＋ H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.
基金supported by the National Natural Science Foundation of China (No. 20873021)the State Key Laboratory of Structure Chemistry and the Young Talent Programmed of Fujian Province (No. 2006F3072)
文摘A new compound {[Bi（trans-DAM）（cis-DAM）（H2O）]NO3·H2O}n 1 derived from bismuth and the flexible ligand N,N＇-diacetic acid imidazolium chloride （H2DAMCl） was obtained by hydrothermal synthesis and characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic P21/c space group with a = 9.2298（18）, b = 13.339（3）, c = 17.090（3） , β = 105.38（2）°, V = 2028.7（7）A^3, Z = 4, C14H18N5O13Bi, Mr = 673.31, Dc = 2.204 g/cm^3, F（000） = 1296, μ = 8.772 mm-1, the final R = 0.0472 and wR = 0.1441 for 4129 observed reflections （I 〉 2σ（I））. In 1, the carboxylic groups from DAM- ligands adopt a cheating mode to link bismuth ions to form a 2D sheet network. These sheets are further connected by hydrogen bonding interactions to give an interesting 3D supramolecular framework. 2D correlation analysis of IR of 1 with thermal and magnetic perturbation was introduced to ascertain the characteristic adsorption of the groups overlapped in the 1D IR spectrum. Additionally, compound 1 exhibits fluorescent emission at room temperature.
文摘In this work, a new numerical technique is proposed for the resolution of a fluid model based on three Boltzmann moments. The main purpose of this technique is to calculate electric and physical properties in the non-equilibrium electric discharge at low pressure. The transport and Poisson＇s equations form a self-consistent model. This equation system is written in cylindrical coordinates following the geometric shape of a plasma reactor. Our transport equation system is discretized using the finite volume approach and resolved by the N-BEE explicit scheme coupled to the time splitting method. This programming structure reduces computation time considerably. The 2D code is carried out and tested by comparing our results with those found in literature.
