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
Quasi-classical trajectory theory is used to study the reaction of O（3p） with H2 （D2） based on the ground 3A″ potential energy surface （PES）. The reaction cross section of the reaction O＋H2→＋OH＋H is in exce...Quasi-classical trajectory theory is used to study the reaction of O（3p） with H2 （D2） based on the ground 3A″ potential energy surface （PES）. The reaction cross section of the reaction O＋H2→＋OH＋H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters （P2（j′. k）） and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.展开更多
A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, ...A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, was obtained under a mild synthesis condition. The titled compound is crystallized in a monoclinic system, space group P2(1)/c with a=1.584 7(7) nm, b=1.426 7(6) nm, c=1.936 3(6) nm, β=113.186(7)°, V=4.024 6(3) nm 3, Z=4, D X=1.947 mg/m 3, M r=1 179.92, μ=1.662 mm -1, F(000)=2 344, R=0.074 8, wR=0.215 1. Three cadmium centers link with each other through BDC or BTC ligand to form a 3-D open framework.展开更多
The thermal decomposition processes in solid state CoC2O4·2H2O have been studied in air using TG/DTA, DSC and XRD techniques. TG/DTA, DSC curves showed that the decomposition proceeded through two well-defined st...The thermal decomposition processes in solid state CoC2O4·2H2O have been studied in air using TG/DTA, DSC and XRD techniques. TG/DTA, DSC curves showed that the decomposition proceeded through two well-defined steps in air. Mass loss of the thermal decomposition of CoC2O4·2H2O was in good agreement with the theoretica1 one. XRD showed that the final product of the thermal decomposition was Co3O4. The activation energies were calculated through the ASTM E698 and Flynn-Wall-Ozawa (FWO) methods, and the possible conversion functions had been estimated through the multiple-linear regression method. The activation energies for the two steps decomposition of CoC2O4·2H2O were 140.18 kJ·mol-1 and 134.61 kJ·mol-1, respective1y.展开更多
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Project supported by the National Natural Science Foundation of China (Grant Nos.60977063 and 10574039)the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China (Grant No.084100510011)
文摘Quasi-classical trajectory theory is used to study the reaction of O（3p） with H2 （D2） based on the ground 3A″ potential energy surface （PES）. The reaction cross section of the reaction O＋H2→＋OH＋H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters （P2（j′. k）） and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.
文摘A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, was obtained under a mild synthesis condition. The titled compound is crystallized in a monoclinic system, space group P2(1)/c with a=1.584 7(7) nm, b=1.426 7(6) nm, c=1.936 3(6) nm, β=113.186(7)°, V=4.024 6(3) nm 3, Z=4, D X=1.947 mg/m 3, M r=1 179.92, μ=1.662 mm -1, F(000)=2 344, R=0.074 8, wR=0.215 1. Three cadmium centers link with each other through BDC or BTC ligand to form a 3-D open framework.
文摘The thermal decomposition processes in solid state CoC2O4·2H2O have been studied in air using TG/DTA, DSC and XRD techniques. TG/DTA, DSC curves showed that the decomposition proceeded through two well-defined steps in air. Mass loss of the thermal decomposition of CoC2O4·2H2O was in good agreement with the theoretica1 one. XRD showed that the final product of the thermal decomposition was Co3O4. The activation energies were calculated through the ASTM E698 and Flynn-Wall-Ozawa (FWO) methods, and the possible conversion functions had been estimated through the multiple-linear regression method. The activation energies for the two steps decomposition of CoC2O4·2H2O were 140.18 kJ·mol-1 and 134.61 kJ·mol-1, respective1y.
