Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method

For the ground state of the ozone molecule, by using the multiconfigurational self-consistent field method, we calculated the electric and magnetic properties — quadrupole moment, polarizability, tensor of magnetic susceptibility, nuclear quadrupole interaction constant, and the rotational g-factor. Qualitative agreement between the calculated parameters and experimental values was obtained. The tensors of chemical shielding in the spectrum of the nuclear magnetic resonance for the ¹⁷O isotopes have also been predicted (without allowance for the contribution made by the spin of the electrons). __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 6, pp. 713–716, November–December, 2005.     

Analytical potential energy function for the ground state $$ (\tilde X^1 A_1 ) $$ of hydrogen isotopic D2O molecule

The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation, in which the nuclear motions (translational, rotational and vibration motions) are not included, therefore, its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics (AMRS), the reasonable dissociation limits of D₂O are determined, its equilibrium geometry and dissociation energy are calculated by density-functional theory (DFT) B3lyp, and then, using the many-body expansion method the potential energy function of D₂O is obtained for the first time. The potential contours are drawn, in which it is found that the reactive channel D + OD→D₂O has no threshold energy, so it is a free radical reaction. But the reactive channel O + DD→D₂O has a saddle point. The study of collision for D₂O is under way. Supported by the National Natural Science Foundation of China (Grant No. NSAF10676022)     

求解(H^)=5/3(a^)+(a^)+2/3((a^)2+(a^)+2)量子系统能谱新方法

通过对形如(H^)=5/3(a^)+(a^)+2/3((a^)2+(a^)+2)哈密顿量的分析、还原和改造,给出求解该量子系统量子化能谱的两种新方法.     

An effect of extra compactified dimensions of space in the molecule $$\hbox {NO}_{{2}}$$ NO 2

The European Physical Journal D - A self-consistent data set, with all the necessary inputs for Monte Carlo simulations of electron transport through gaseous tetrahydrofuran (THF) in the energy...     

Calculation of the fine structure of the level in Rydberg state of lithium

The level shift and level formula of lithium atom in Rydberg states are achieved by means of the calculation of polarization of the atomic core （including the contribution of dipole moment, quadrupole moment and octupole moment） ; meanwhile, the effect of relativity theory, the orbital angular momentum L and the spin angular momentum S coupling （IS coupling）, and high order correction of the effective potential are considered. Thesome fine structures （N = 5- 12, L = 4-9, J = L ± 1/2） and the corresponding level intervals in Rydberg statescan be calculated by the above-mentioned level formula and compared with correlated experimental data.     

Calculation of the fine structure of the level in Rydberg state of lithium

The level shift and level formula of lithium atom in Rydberg states are achieved by means of the calculation of polarization of the atomic core (including the contribution of dipole moment, quadrupole moment and octupole moment);meanwhile, the effect of relativity theory, the orbital angular momentum L and the spin angular momentum S coupling (LS coupling), and high order correction of the effective potential are considered. The some fine structures (N=5～12,L=4～9,J=L±1/2) and the corresponding level intervals in Rydberg states can be calculated by the above-mentioned level formula and compared with correlated experimental data.     

Generalizing the $$\mathfrak {bms}_{3}$$ and 2D-conformal algebras by expanding the Virasoro algebra

By means of the Lie algebra expansion method, the centrally extended conformal algebra in two dimensions and the \(\mathfrak {bms}_{3}\) algebra are obtained from the Virasoro algebra. We extend this result to construct new families of expanded Virasoro algebras that turn out to be infinite-dimensional lifts of the so-called \(\mathfrak {B}_{k}\), \(\mathfrak {C}_{k}\) and \(\mathfrak {D}_{k}\) algebras recently introduced in the literature in the context of (super)gravity. We also show how some of these new infinite-dimensional symmetries can be obtained from expanded Ka?–Moody algebras using modified Sugawara constructions. Applications in the context of three-dimensional gravity are briefly discussed.     

简正模型势函数法计算C2v三原子分子力场

采用简亚模型势函数方法,在ａｂ ｉｎｉｔｉｏ水平上计算了Ｈ２Ｏ和Ｈ２Ｓ的分子内价值标和简正内坐标的谐性力学数矩阵对角工根据这两个坐丝毫宰的关系导出了谐性力常数矩阵的其它对角和非对角元。由于避免了三格点的ａｂ ｉｎｉｔｉｏｎ计算拟合,因此计算量较少。由此计算出的分子谐振动频率与实验 令人满意的。还在简正内坐标的简单价力场近似下,计算了力常数和谐振频率。     

Calculation of fine structure parameters by semiempirical method from energy intervals between magnetic sublevels

A method is developed for the semiempirical calculation of fine structure parameters from the experimental energy intervals between magnetic sublevels. The calculations are performed using the configuration of neutral carbon as an example. The calculated parameters are used to calculate the 2p ² configuration energy spectrum and the gyromagnetic ratios of the ³ P ₂ and ¹ D ₂ levels, as well as the magnetic splitting of triplet levels. The results are compared with available experimental and theoretical data. It is confirmed that the dependence of the energy of magnetic sublevels of np ² configurations on the magnetic induction is parabolic for sublevels with the projections M = 0, ±1 and is linear for sublevels with M = ±2.     

A predissociative triplet Rydberg state of the nitrogen molecule studied by near-infrared diode laser kinetic spectroscopy

A new ³Π-³Σ band was observed in a discharge plasma of the nitrogen molecule and helium using near-infrared diode laser kinetic spectroscopy. All the lines in this band exhibited line broadening of more than 0.1 cm⁻¹. Rotational analysis revealed that the lower state of the transition was the state of N₂, which had already been studied in the D³Σ-E³Σ band. The term value and rotational constant suggested that the upper state is the G³Π_u Rydberg state with an electron configuration of (N₂⁺:X²Σ core)(3pπ_u). The line broadening is attributed to predissociation through a homogeneous interaction with a repulsive Π_u state.     

Peculiarity of the $${}^{{12}}$$ C(0 $${{}^{+}}$$ ) and $${}^{{12}}$$ C(2 $${{}^{+}}$$ ) Energy Spectrum in a 3 $$\alpha$$ Model

Physics of Atomic Nuclei - Lowest energy spectrum of the $${}^{12}$$ C nucleus is analyzed in the 3 $$\alpha$$ -cluster model with a deep $$\alpha\alpha$$ potential of Buck, Friedrich and Wheatley...     

Calculation of the vibronic spectra and structure of methylstyrene in the excited state by the parametric method

Calculations of the excited-state structure and of the absorption and radiation spectra of trans-β-methylstyrene are performed by the parametric method for models of the first and second approximations. Only three of the parameters, being constant in a series of related compounds, are used for molecular fragments. In the calculation, the main regularities observed in electronic spectra are reproduced, and an analysis and interpretation of their fine vibrational structure are carried out. The use of the model of the second approximation with a single additional parameter allows more accurate reproduction of angular deformations of the molecule under excitation and of the characteristic changes observed in the low-frequency spectral region in the series of diphenyl polyenes, stilbene, styrene, and methylstyrene molecules. It is shown that the parameters of the second approximation (just as of the first one) possess the transference property in the homological series of molecules. In modeling complex molecules in excited states and their vibronic spectra, the parametric method is more efficient than the ab initio one. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 67, No. 2, pp. 148–153, March–April, 2000.     

Calculation of the rotational energies of the H2O molecule from a force field

The rotational energy levels up to J,K?10 are calculated for the lowest vibrational state of the water molecule. A rapidly convergent model of the effective rotational Hamiltonian is used.     

Investigation of the Yield of the Nuclear Reaction $${}^{{11}}$$ B( $${p,3\alpha}$$ ) Initiated by Powerful Picosecond Laser Radiation

Physics of Atomic Nuclei - The results obtained by experimentally and theoretically studying the yield of the promising nuclear-fusion reaction $${}^{11}$$ B( $$p,3\alpha$$ ) initiated by powerful...     

Effect of nonstoichiometry on the plastic behavior of Ni3Ge single crystals with the [$$ \bar 2 $$34] orientation of the deformation axes

The effect of nonstoichiometry on the mechanical properties of Ni₃Ge single crystals with the [\(\bar 2\)34] orientation of the deformation axis, which is suitable to cubic slip, has been investigated. The influence of change in the Ge concentration on the Ni₃Ge plastic properties under the conditions of cubic slip is established. The concentration dependence of the yield stress at different temperatures is obtained.