Variational Calculation of Energies of Highly Excited Rovibrational States of CO2

Accurate variational calculations of energies of highly excited rovibrational states of ¹²C¹⁶O₂ using a Lanczos recursion are presented. In a first step, we use experimental rovibrational transition frequencies to determine by a least-square fitting procedure a potential energy surface for the CO₂ molecule. This potential energy surface is expressed as a multidimensional power series expansion in the normal coordinates. It is then used to determine all the rovibrational energies for symmetry e levels up to a rotational number J=200, a vibrational energy of 13 000 cm⁻¹, and a vibrational angular momentum l=13.     

Studies on the Vibrational and Rovibrational Energies and Vibrational Force Constants of Diatomic Molecular States Using Algebraic and Variational Methods

Alternative expressions for vibrational and rotational spectrum constants and energies of diatomic molecular electronic states based on perturbation theory are suggested. An algebraic method (AM) is proposed to generate a converged full vibrational spectrum from limited energy data, and a potential variational method (PVM) is suggested to produce the vibrational force constants f_n and rotational spectrum constants using the perturbation formulae and the AM vibrational constants. The AM and PVM have been applied to study 10 diatomic electronic states: the X¹Σ_g⁺ and C¹Π_u⁻ states of H₂; the X¹Σ_g⁺, A³Σ_u⁺, B′³Σ_u⁻, and B³Π_g states of N₂; the X³Σ_g⁻, A³Σ_u⁺, and c¹Σ_u⁻ states of O₂; and the X¹Σ_g⁺ state of Br₂. Calculations show that (1) the AM E_υmax converges to the correct molecular dissociation energy; (2) the AM not only reproduce the input energies, but also generate the E_υ's of high vibrational excited states which may be difficult to obtain experimentally or theoretically; (3) the PVM vibrational force constants f_n may be used to measure the relative chemical bondstrengths of different diatomic electronic states for a molecule quantitatively.     

低能d(d,γ)α反应s因子的理论研究

在唯象模型的基础上, 考虑到碰撞氘核的D态分量对跃迁矩阵元的贡献和⁴He基态D态成分,我们从理论上计算了低能d(d,γ)α反应的天体物理学S因子.由理论计算再现d-d系统的结合能和以及由共振群方法计算的d-d弹性散射相移,得到Woods-Saxon势参数. 并由此计算的S因子与实验数据在E_c.m.<3MeV范围符合得较好, 尤其在天体物理学感兴趣的几百keV以下能区, 理论计算结果很好地符合实验数据. 由理论计算结果外推,计算了目前还没有实验数据的使恒星核合成反应过程能够进行的恒星能区(约1—20keV)的S因子.     

Rovibrational Analysis of the nu(2) Band of Diazirine-d(2)

The gas-phase IR spectrum of the nu(2) (A(1), 1610.33 cm(-1)) band of the deuterated isotopomer of diazirine, D(2)CN(2), a three-membered ring compound which belongs to the molecular symmetry point group C(2v), has been studied at a resolution of about 0.005 cm(-1). This vibrational mode which can be approximately described as N&dbond;N stretching is widely perturbed. This is due to various interactions with the tetrad consisting of the binary combinations nu(6) + nu(7) (A(1)), nu(7) + nu(9) (A(2)), nu(5) + nu(6) (B(2)), and nu(5) + nu(9) (B(1)), which form a relatively isolated pentad together with nu(2) in the wavenumber region 1560-1610 cm(-1). A simultaneous upper state analysis of nu(2) from a pentad model including these resonances has been performed and a set of spectroscopic parameters has been obtained. Since the four combination bands of the pentad are dark states, only band centers could be determined; in addition for nu(5) + nu(9) and nu(7) + nu(9) also the term (B - C)/2 has been obtained. A number of Coriolis interaction constants and the vibrational resonance (with nu(6) + nu(7)) parameter have been calculated as well. Copyright 2001 Academic Press.     

Systematic Calculations of Total Atomic Binding Energies

Hyperfine Interactions - We have calculated total atomic binding energies of 3- to 91-electron ions of all atoms with Z=3 to 118, in the Dirac–Fock model, for applications to atomic mass...     

Rovibrational Study of the CH(2) Wagging Fundamental of Monofluoroacetonitrile

The vapor-phase infrared spectrum of monofluoroacetonitrile (CH(2)FCN) has been recorded at high resolution in the nu(4) band region (1363-1398 cm(-1)) using a tunable diode laser spectrometer. A detailed assignment of the rotational structure of the expected a-/b-hybrid band has been made for a-type transitions with K(a)相似文献   

First Principle Calculations of Quasiparticle Energies for Band Structures of Semiconductors

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to'extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.     

β-衰变的能量和强度平衡计算

论述了β^-衰变的能量和强度平衡的计算公式，并以^95Nb的β^-衰变为例说明其实际应用。 The calculation formulas of energy balance and intensity balance from β^- decays are presented here. The example of ^95Nb β^- decay is shown to illustrate its practical application.     

Coupled-Channel Optical Calculations for e＋-Rb Collision at Intermediate Energies

We present the calculation of total cross sections for positron scattering by Rb at intermediate energies by using the coupled-channel optical method, in which an equivalent-local optical potential has been used to describe the continuum and rearrangement process. The present total cross sections are in good agreement with the measurements of Parikh et al. [Phys. Rev. A 47 （1993） 1535] and other theoretical calculation results. Our results show three peaks in the vicinity of 47eV, which have not been found in the previous measurements and theoretical calculations.     

变分代数能量自洽法研究Li_2分子部分电子态的解析势能

在课题组前期建立的计算双核分子体系解析势能函数的代数能量自洽法(algebraic energy consistent method,AECM)的基础上,引入了经改进得到的精确研究双核分子完全振动能谱的变分代数法(variational algebraic method,VAM),获得了计算双核分子体系精确解析势能函数的变分代数能量自洽法(variational algebraic energy consistent method,VAECM)。基于有限的精确实验振动能谱数据,利用VAECM方法研究了Li_2分子1~3Δ_g,3~3Σ_g~+,1~3Σ_g~-和b~3Π_u等4个电子态的完全振动能谱和解析势能函数。获得了各电子态包含高阶的振动光谱常数、完全振动能谱、振动力常数fn和势能展开系数an,并通过可调变分参数λ最终确定了VAECM解析势能函数的具体表达形式。计算结果与其他方法的研究结果进行了比较,VAECM方法获得的振动能谱数据和势能解析表达形式能更好地描述这些电子态在渐近区和离解区的物理行为,消除了利用前期AECM方法研究这些电子态在离解区出现的非物理势垒现象。     

Variational calculation of SU(2) quantum gauge fields

The SU(2) Yang-Mills quantum field is studied by Coulomb-gauge continuum-hamiltonian methods using a variational approximation. The field amplitudes are represented by a truncated momentum expansion in the spatial domain S³. The calculations support Gribov's scenario for the generation of a mass gap in the spectrum of physical states and the confinement of color.     

Determination of (13)CO(2)/(12)CO(2) Ratio by IRMS and NDIRS

Abstract Breath tests using (13)C-labelled substrates require the measurement of (13)CO(2)/(12)CO(2) ratio in breath gas samples. Next to isotope ratio mass spectrometry (IRMS), which is very sensitive but also complex and expensive, alternatively isotope selective nondispersive infrared spectrometry (NDIRS) can be used to determine the (13)CO(2)/(12)CO(2) ratio in expired breath. In this study we compared NDIRS- with IRMS-results to investigate whether the less expensive and very simply to operate NDIRS works as reliable as IRMS. For this purpose we applicated 1-(13)C-Phenylalanine to patients with advanced liver cirrhosis and healthy volunteers and took duplicated breath samples for IRMS and NDIRS at selected time points. Our data show a good correlation between these two methods for a small number of samples as required for simple breath tests. Longer series, where repeated measurements are required on the NDIRS instrument lead to a decreasing correlation. This indicates the superiority of IRMS concerning (13)CO(2)-kinetics over longer time periods.     

中能质子入射的裂变产物质量分布计算

采用量子分子动力学(QMD)、统计衰变模型(SDM)和半经验的多模裂变模型方法计算了能量在200MeV附近的中能质子入射重核引起裂变的裂变产物质量分布,得到了与实验相符合的结果;同时对锕系核素和非锕系重核素分别给出了一组合理的多模裂变模型参数.     

Infrared Spectrum of Pyromellitic Diimide HN(CO)2C6H2(CO)2NH

The IR spectrum of pyromellitic diimide, HN(CO)₂C₆H₂(CO)₂NH, has been measured for polycrystalline sample. The observed bands have been assigned to the IR active fundamentals and combinations on the basis of a D_2h molecular symmetry by comparison with those of pyromellitic dianhydride. Band shifts from dianhydride to diimide were observed for the 0[dbnd]C-X-C[dbnd]O fundamentals and the N-H modes have been assigned by comparison with those reported for phthalimides.     

Variational Cumulant Expansion on SU(2)⊗ SU(2) Chiral Model

The phase transition of the two-dimensional SU(2)⊗ SU(2) lattice chiral model has been studied by a variational cumulant expansion method. The internal energy and the specific heat are calculated to the 4th order correction and they are in good agreement with the Monte Carlo (MC) resdits. Except the behavior of the crossover region, similarities between this model and the four-dimensional SU(2) lattice gauge model are also discussed.     

(e,2e)反应三重微分截面的计算

给出了利用BBK模型计算电子碰撞电离H,He⁺,He和Li⁺三重微分截面的通用方法,适用于中、高入射能量下的各种几何条件。计算结果与其它理论结果和实验数据进行了比较,符合得很好。     

Rovibrational Spectroscopy of the v(5) = 1 Level of (28)SiDF(3)

The nu(5) fundamental band of trifluorosilane-d (SiDF(3)) at 627 cm(-1) was studied for the first time by high-resolution FTIR spectroscopy at a resolution of 2.4 x 10(-3) cm(-1). The analysis was performed simultaneously with available microwave and newly measured submillimeter-wave data in the approximation of an isolated degenerate fundamental level of a C(3 Kv) symmetric top molecule leading to a standard deviation of 0.22 x 10(-3) cm(-1) for the reproduction of the infrared wavenumbers, 36 kHz for the microwave, and 198 kHz for the submillimeter-wave frequencies, respectively. The unitary equivalence between the two reductions (Q and D) of the effective Hamiltonian applied in the analysis is demonstrated. Copyright 2000 Academic Press.