Zr based alloys are widely used in hydrogen storage and purification systems. For hydrogen isotope capturing and recycling, it is possible to design the tritium extraction system of the glove box taking into account the operating conditions and technical constraints. Zr2Fe alloy bed was adopted in the 2.5%H2/Ar capturing experiments as well as numerical simulation was also constructed. In this work, the breakthrough curve under conditions of 300 °C@200 sccm for the carrier gas penetration was obtained by establishing a single flowing bed. Then a new numerical model of the bed was established for simulating the penetration process, and a numerical solution to the mass conservation equation of carrier gas passing through the bed was obtained concerning the actual experimental parameters. Calculation results have shown the two-dimensional distribution of H2 concentration flowing through a one-dimensional reactor. It can be seen clearly that the H2 concentration distributed along the bed axial at different time. This distribution profiles can be used to globally illuminate the concentration variation of hydrogen in the reactor within the whole reaction time scale. Comparing the experimental result of 1.27 days in the breakthrough curve, the results of numerical simulation can predict the curve of about 1.5 days began to breakthrough, although there were certain deviation (∼18%). The results can provide a feasible numerical model support for optimizing the tritium capturing bed design.

The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr2Fe on base of the full relativistic theory with basis set 3–21G. The electric dipole moment of Zr2Fe is symmetrical to the axis of C 2 V —the vector sum of two projections for two chemical bond FeZr (3.2883 Å), based on when there is charge distribution. The force constant k 2 is directly connected with electric field gradients.

芶清泉教授是我国原子与分子物理和高压物理与高压合成理论研究的奠基人之一.芶清泉教授于1917年4月14日出生于四川省邛崃县.1942年毕业于国立中央大学,并留校任教.先后在国立中央大学,西南联大,北京大学,华西大学,四川大学,东北工学院,吉林大学和成都科技大学从事教学和科学研究.

单组分单相不发生化学变化的系统,自由度为2,如要考虑磁场,则自由度为3.本文基于温度、压力和磁场三个独立强度性质,合理地给出磁场下平衡过程的热力学的基本方程组.本文计算了在磁场为1万高斯和温度在253,273,293和313K时核磁子17O,33S和77 Se的磁极化M和磁性热力学函数.

Thermochemical quantities and equilibrium constants for six isotopic exchange reactions between hydrogen and water vapor were obtained through the geometrical optimization and vibration frequency calculations by ab initio .The results show that the calculated equilibrium constants of HD‐H2 O isotopic reaction agree well with existing literature data within a reasonable relative deviation of less than 6% under the condi‐tions of 283.2‐373.2 K and 0.1 M Pa .

Based on the geometry optimizations with method b3p86/6-311g?,the ground state of SeS2 is 1Α1 , its three vibration frequencies are ν1 (π) =519. 19 cm-1 , ν2 (π) =501. 36 cm-1 and ν3 (σ) = 202. 71 cm-1 with normal analysis. The energy gap of 0. 0972 a. u. for the ground state of SeS2 is quite small than 0. 34237 a. u. for the ground state H2 O. Therefore, the lowest vacant orbital of the ground state 1Α1 for SeS2 is easy to accepted the radical electron, i. e. SeS2 is a kind of antioxidation.

采用密度泛函(DFT)B3P86方法优化得到了氨分子的基态稳定构型、红外光谱和拉曼光谱,利用对称匹配耦合簇-组态相互作用(SAC/SAC-CI)方法在D95++基组水平上,研究了氨分子基态的激发特征.结果表明,氨分子基态的红外光谱频率和拉曼光谱频率移位是完全相符的,振动的红外光谱和拉曼光谱都是活性的,这与理论分析一致.二维垂直振动v3,5的红外强度为0.206 km/mol,接近于零,这与氨分子的激发特征有关.基态氨分子是C3v群,激发态则变为D3h群,基态转变成激发态引起对称性增加和能量升高,这种变化不是Jahn-Teller效应,而是电子态与振动态相互作用的结果.从理论上分析了这种电子态与振动态相互作用,理论分析与计算结果一致.

The present calculations of three geometry conformation for tetrahydrofuran (THF, C4H8O) using density functional theory lead to the energy level sequence E(C1) E(Cs) E(C2v), where, both the geometry symmetry C2v and Cs are probably a transition structure. The C1 symmetry is the equilibrium conformation, for its energy is the lowest one and it is only possible without the negative harmonic frequency. In C1 conformation, the 4 of carbon atoms C and oxygen atom O constitute a curved surface or the helix surface. The tetrahydrofuran molecule can be as a simple prototype of deoxyribose and has been reviving a quite deal of interest in radiation damage research. It is well known that the sugar ring of deoxyribose is considered as a plane in most of the references. If the equilibrium conformation of THF is C1 symmetry with the helix surface, and for the same reason, the sugar ring of deoxyribose would be also the helix surface; this probably causes the double helix of DNA. It is hardly believed that the sugar ring is a plane in deoxyribose.

The diverse of isotopes 7 Li and 6 Li was examined on the several respects.The calculations of relativistic quantum mechanics shows that the energy levels of 6 Li are lower than that of 7 Li, and therefore the transitional wave length of E(1) and M(1) for 6 Li are longer than that of 7 Li.The variation of couple constant due to the different nu-clear spin of 7 Li and 6 Li could be as a basis for the isotope separation between 7 Li and 6 Li.Ratio of the molar intensi-ty of magnetization of 7 Li to 6 Li is about 13 under 100-20 K and 20, 000 gauss, which is favorable to separate out 6 Li.

In the present work we calculate the energies, quadrupole moments, and electric field gradients (EFGs) of molecules C2, N2, and O2 based on the DIRRCI method with basis aug-cc-pVTZ-DK. We prove that the quadratic force constant k2 is the product of charge and EFG at its equilibrium nuclear distance. The dipole charge distributions for these symmetrical molecules are all in equilibrium, however, the quadrupole charge distributions are far from equilibrium; among these, there is the most remarkable deviation from equilibrium for N2, for its many charges concentrate on two sides of the molecule, which is in agreement with the well-known characteristic of the nitrogen molecule. The relativistic effect is remarkable even for the same period.

In the present work we calculate the energies,quadrupole moments,and electric field gradients（EFGs） of molecules C2,N2,and O2 based on the DIRRCI method with basis aug-cc-pVTZ-DK.We prove that the quadratic force constant k2 is the product of charge and EFG at its equilibrium nuclear distance.The dipole charge distributions for these symmetrical molecules are all in equilibrium,however,the quadrupole charge distributions are far from equilibrium;among these,there is the most remarkable deviation from equilibrium for N2,for its many charges concentrate on two sides of the molecule,which is in agreement with the well-known characteristic of the nitrogen molecule.The relativistic effect is remarkable even for the same period.

The present work devotes to studying the electric properties: electric quadrupole moment and electric field gradient (EFG) of molecules PdH and (PdH)-2 based on the full relativistic theory. It is the first time to explore that the force constants are essentially caused by electric field gradients, and indirectly with spectroscopic data. If EFG is positive, zero or negative, then the will be positive, zero or negative. Therefore, second order force constants are adjustable to changing the intensity of EFG.

The systematical trends of the equation of state and electronic properties ofCr2GeC, (Cr0.5V0.5)2GeC and V2GeC have been extensively studiedusing ab initio pseudopotential density functional theory. A stifferc-axis within the three nanolaminates has been observed and confirmed bythe electronic structure investigations. The regular variations ofB/C 44, σ,C 44, G, Y,C 11, C 12 have been revealedunambiguously for the first time with the three exceptions ofC 33, C 13, and Bonly. The bonding nature, Poisson’s ratio, and brittleness-ductility relationships arealso studied systematically.

The present work is devoted to the study on absorption spectra properties,such as transition wavelengths and oscillator strengths,of the lowest ten singlet excited states for SiO radical by employing time-dependent density functional theory,TDDFT/TD-B3P86 with basis set 6-311 + + g(d,p) level.At the same time,the effects of different external electric fields on the transition spectra of excited states for SiO radical are explored according to the atomic and molecular theories.The transition wavelength peaks of the lowest five singlet excited states for SiO radical have the trend to visible light region.The investigation will play an important theoretical guidance role on the study and development of a novel high-efficiency luminescence material which can emit light with various wavelengths in range of visible light controlled by external electric fields.

The present work is mainly to study two-photon process in H2X (X = O, S, Se, Te) by using the full relativistic theory. For comparison, we also study the single-photon process by SAC-CI method. The transition probability of two-photon excitation is 10(-2)-10(-5) times of the single-photon process; the relativistic effects become more and more obvious with the increase of atomic number. In addition, every molecule observes the selection principles; dipole transition component and oscillator strength of individual symmetrical states are greater than those of other individual states. This is due to the symmetry of molecule and it should be an important basis for selecting transition energy.

Density function method(B3LYP) has been used to optimize the possible structures of Pb2H and PbH2 molecules by basis set 6-311++G** for H atom and LANL2DZ for Pb atom.The thirteen parameters of potential energy functions of Pb2H and PbH2 are given by many-body expansion theory.The stretched vibrational contours and rotational contours of potential energy functions describe the structure character of Pb2H and PbH2 ground state molecules rightly.

The present work is to calculate the magnetic thermodynamically functions,i.e.energy,the intensity of magnetization,enthalpy,entropy and Gibbs function for nuclear magnetic moments of T,D and neutron n at 2T and 1,50,100 and 150K from partition functions.It is shown that magnetic saturation of thermonuclear plasma does not easily occur for nuclear magneton is only of 10-3 of Bohr magneton.The work done by magnetic field is considerable.

The atomic and molecular reaction dynamics for O+DT has been studied on the potential energy function of DTO (1A1) by Monte-Carlo quasi-classical trajectory approach. It is shown that the reaction O+DT→DTO with a long-lived complex has threshold energy at low collision energy, which agrees with the potential surface. The interchange reactions are increased with the collision energy increasing, until the DTO molecules will decompose into D, T, and O completely, and these reactions have threshold energy too. The trajectories and collision sections of O+DT(0,0)→D+OT and O+DT(0,0)→T+OD present asymmetrical distribution due to the isotopic effect of deuterium and tritium atom, which corresponds to the potential surface.

The present work gives the thermodynamic equations for magnetic system under magnetic field and derives the differential equation of function S(T,H) as TdS = C_HdT +μVT(?) dH From which it is proved that if the system is exothermic,i.e.Q< 0,then its magnetic field will be increased.Then, the paramagnetic salt will promote the climate warmly.