Ne-Xe体系势能曲线和光谱研究

本论文对Ne-Xe体系的势能曲线和束缚态能级作了系统的研究.采用耦合簇CCSD(T)方法和超分子近似,以及aug-cc-PVXZ(X=T,Q,5)基组,计算了Ne-Xe体系的相互作用势,并采用三种方案外推得到基底限值,给出了不同基底和外推方法下的势能曲线平衡位置和势阱深度.计算了Ne-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较.     

LaCl分子结构与基态X1Σ+势能函数

用能量一致相对论有效核芯势和参阅文献基础上添加极化函数4f2g的价基组,在密度泛函理论(DFT)、多体微扰MPn和组态相关理论QCISD水平上计算了LaCl分子结构、离解能和振动频率.根据原子分子反应静力学原理,导出LaCl分子基态可能的电子状态和离解极限,用DFT中的B3LYP方法计算了基态X1Σ+势能曲线,拟合得到了MurrellSorbie解析势能函数及其在平衡位置附近的Dunham展开式,由此计算的振转常数与实验光谱数据完全符合.得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程 关键词： LaCl 相对论有效核芯势 解析势能函数 振转光谱常数     

多参考组态相互作用方法研究ZnHg低激发态(1∏，3∏)的势能曲线和解析势能函数

采用多参考组态相互作用方法计算了ZnHg二聚体两个低激发∏态(¹∏，³∏)的原子间相互作用势能曲线. 用Murrel-Sorbie函数拟合得到了相应的解析势能函数，并用其计算力常数，进而确定了光谱常数. 所得结果与仅有的理论工作进行了比较. 基于所得势能曲线，通过解分子中原子核运动的薛定谔方程预测了各电子态的振动能级. 关键词： 势能曲线 解析势能函数 光谱常数 振动能级     

BF自由基X~1Σ~+和a~3Π态光谱常数和分子常数研究

采用内收缩多参考组态相互作用方法和相关一致基aug-cc-pV6Z,对BF自由基X~1∑~+和a~3Π态的势能曲线进行了研究.计算是在0.095-133 nm的核间距内进行的.为获得更准确的结果,计算中还考虑了Davidson修正、相对论修正及核价相关修正对势能曲线的影响.相对论修正采用的方法是二阶DouglasKroll哈密顿近似,修正计算是在cc-pV5Z基组水平上进行的.核价相关修正使用的是cc-pCV5Z基组.利用得到的势能曲线,拟合出了各种修正下BF自由基X~1∑~+和a~3Ⅱ态的光谱常数De,Re,ωe,ωeχe,ωeye,Be和αe、并与实验结果进行了比较.结果表明:考虑Davidson修正、相对论修正和核价相关修正后得到的光谱常数最接近实验结果.利用修正后的势能曲线,通过求解径向振转Schr6dinger方程,找到了转动量子数J=0时这两个电子态的全部振动态,并计算了每一电子态前20个振动态的振动能级、惯性转动常数和离心畸变常数,其值与已有的实验结果较为一致.本文得到的光谱常数和分子常数达到了很高的精度,能为进一步的光谱实验提供可靠的参考.     

LiBr分子基态光谱常数和分子常数研究

采用高精度的量子化学从头计算多参考组态相互作用方法和相关一致基, 计算了LiBr分子基态的光谱常数和势能曲线. 为获得更准确的结果, 计算中还考虑了二阶Douglas-Kroll-Hess相对论修正对LiBr分子基态的平衡键长、谐振频率和离解能影响. 将计算得到的势能曲线拟合为Murrell-Sorbie解析势能函数形式, 并进一步计算得到LiBr分子基态的其它光谱常数,ωeχe, αe, Be, D0. 比较发现它们与实验值符合的非常好. 通过求解核运动径向Schrodinger方程, 找到了LiBr分子基态的全部振动态. 还计算了每一个振动态的振动能级、经典转折点和惯性转动常数, 这些结果与已有的实验值一致.     

LiBr分子基态光谱常数和分子常数研究

采用高精度的量子化学从头计算多参考组态相互作用方法和相关一致基, 计算了LiBr分子基态的光谱常数和势能曲线. 为获得更准确的结果, 计算中还考虑了二阶Douglas-Kroll-Hess相对论修正对LiBr分子基态的平衡键长、谐振频率和离解能影响. 将计算得到的势能曲线拟合为Murrell-Sorbie解析势能函数形式, 并进一步计算得到LiBr分子基态的其它光谱常数,ωeχe, αe, Be, D0. 比较发现它们与实验值符合的非常好. 通过求解核运动径向Schrodinger方程, 找到了LiBr分子基态的全部振动态. 还计算了每一个振动态的振动能级、经典转折点和惯性转动常数, 这些结果与已有的实验值一致.     

内层电子相关对NaH分子特征的影响

采用从头计算多参考组态CI方法(MRCI)研究了NaH分子的基电子态的内层电子相关对其分子特征的影响.计算了不同内层电子数目相关情况下的势能曲线,通过解析势能函数拟合,计算出了光谱常数.利用求解分子核运动薜定谔方程的方法,得出了振动能级.通过分析Na原子内层电子与价电子相互作用受H原子核影响的变化,对NaH分子的势能曲线、光谱常数和振动能级等特征量随相关电子数目的变化作了合理的解释.     

LaF分子结构与基态X1Σ+势能曲线研究

用能量一致相对论有效核芯势和含极化函数4f2g和弥散函数1s1p1d的价基组, 在各种计算水平上计算了LaF分子结构、振动频率和离解能. 根据原子分子反应静力学原理导出LaF分子基态可能的电子状态和离解极限, 用密度泛函理论中的B3LYP方法计算了基态X1Σ+势能曲线, 拟合得到了Murrell-Sorbie解析势能函数及其在平衡位置附近的Dunham展开式, 由此计算的振转常数和实验光谱数据完全吻合. 得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程, 具有重要的实用意义.     

He+2团簇结构和解析势能函数的从头计算研究

采用从头计算的耦合簇方法CCSD(T)和He原子Dunning's相关调和基函数组对He+2团簇的结构参数、势能曲线进行计算.利用Murrell-Sorbie函数和最小二乘法拟合出了解析势能函数,并以此为基础计算出光谱常数.通过比较发现:分子结构和光谱常数计算结果均与实验值符合良好,优于文献报道的结果.说明本文所得势能函数解析表达式准确反映了分子中原子间相互作用,可用于更广泛的研究.     

LaCl分子结构与基态X 1Σ+势能函数

用能量一致相对论有效核芯势和参阅文献基础上添加极化函数4f2g的价基组,在密度泛函理论(DFT)、多体微扰MPn和组态相关理论QCISD水平上计算了LaCl分子结构、离解能和振动频率.根据原子分子反应静力学原理,导出LaCl分子基态可能的电子状态和离解极限,用DFT中的B3LYP方法计算了基态X 1Σ+势能曲线,拟合得到了Murrell-Sorbie解析势能函数及其在平衡位置附近的Dunham展开式,由此计算的振转常数与实验光谱数据完全符合.得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程.     

Energy dependence of TLD-900 dosimeters exposed to low energy X-rays

This work investigates the energy dependence of CaSO₄:Dy (TLD-900) thermoluminescent dosimeters to low energy X-rays. Dosimeters were exposed to X-ray radiation qualities between 30 and 250 kVp for three air kerma values: 100, 250 and 500 mGy. The detector thermoluminescent response as a function of air kerma and the detector's relative kerma sensitivity with respect to ⁶⁰Co as a function of effective energy were obtained. Monte Carlo and analytical calculations were also performed. A maximum relative kerma sensitivity of 12 is found for a 22 keV effective energy corresponding to the 50 kVp X-ray beam. Monte Carlo and analytical calculations accurately describe trends in the energy dependence curve as a function of photon energy though they predict lower values for the relative kerma sensitivity. Maximum difference is observed at the lowest energy measured (16 keV) where experimental data is 2.1 and 2.3 times greater than Monte Carlo and analytical calculations, respectively. The difference between measurements and Monte Carlo-calculated predictions is attributed to the intrinsic energy dependence of TLD-900. Values of intrinsic energy dependence estimated from the measured relative TL kerma sensitivity together with the MC and analytical calculated values of kerma energy dependence were found to be independent of beam quality in the region from 33 to 142 keV effective energies.     

Quantum Monte Carlo calculations of light nuclei

Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to ten nucleons. Our Green's function Monte Carlo calculations are accurate to ∼1-2% for the binding energy. We have constructed Hamiltonians using the Argonne v₁₈ NN interaction and reasonable three-nucleon interactions that reproduce the energies of these nuclear states with only ∼500 keV rms error. Other predictions, such as form factors, decay rates, and spectroscopic factors also agree well with data. Some of these results are presented to show that ab initio calculations of light nuclei are now well in hand. Received: 1 May 2001 / Accepted: 4 December 2001     

用MCNPx程序计算宽能谱中子雷姆仪的响应曲线

利用MCNPx程序计算了宽能谱中子雷姆仪的响应曲线。计算表明,增加铅层对低能中子的响应没有明显的影响,但在高能区(几百MeV以上)宽能谱中子雷姆仪的响应与铅层的厚度有关。铅层厚度为0．6cm时响应比普通雷姆仪提高约3倍,当铅层厚度增加到1．2cm时响应高约5倍。虽然计算结果与ICRP建议书中的H^*(10)曲线相比还有一定的差别,但改变慢化体的结构对提高高能中子的探测效率是有明显效果的。The responses of two extended neutron rein counters as function of neutron energy was ca1cuated Monte Carlo code,MCNPx,was applied in the calculations．Isotropic neutron incidence was employed．The results show that the neutron response is independent on thickness of lead 1aver at low energies,and it is clearly increased with thickness of lead layer at high energies．Although tt1e shape of the response curve does not completely agree with the H (10) curve in ICRP 74 report ,the resuhs obtained give good bases for the practical use of the new instrument in high—energy neutron fields     

Calculation of gamma-ray mass attenuation coefficients of some Egyptian soil samples using Monte Carlo methods

Monte Carlo simulations, FLUKA and Geant4, were performed to study mass attenuation for various types of soil at 59.5, 356.5, 661.6, 1173.2 and 1332.5 keV photon energies. Appreciable variations are noted for all parameters by changing the photon energy and the chemical composition of the sample. The simulations parameters were compared with experimental data and the XCOM program. The simulations show that the calculated mass attenuation coefficient values were closer to experimental values better than those obtained theoretically using the XCOM database for the same soil samples. The results indicate that Geant4 and FLUKA can be applied to estimate mass attenuation for various biological materials at different energies. The Monte Carlo method may be employed to make additional calculations on the photon attenuation characteristics of different soil samples collected from other places.     

Modelling in relation to cation ordering

We review the methodology of using computer models to obtain quantitative information about cation ordering. Empirical interatomic potentials or ab initio electronic structure calculations are used to generate the energies for many configurations containing disordered arrangements of cations, and the parameters in model Hamiltonians can be determined from these energies. Monte Carlo simulations are then used to generate ensemble averages as functions of temperature or chemical composition. Analysis of the Monte Carlo ensembles directly yields the temperature dependence of long-range and short-range order, and thermodynamic quantities such as energy and heat capacity. Use of thermodynamic integration allows for the calculation of entropy and free energy. The methods are illustrated by examples showing long-range order/disorder phase transitions (feldspars), short-range order in solid solutions (pyrope-grossular), and non-convergent ordering (magnesium aluminate spinel); where comparisons with experimental data are possible, the model calculations are seen to give results that are reasonably accurate. The example in which ab initio electronic structure calculations are used show that it is now possible to extract accurate thermodynamic data for ordering processes using models that require no prior experimental data.     

He_2~+团簇结构和解析势能函数的从头计算研究

采用从头计算的耦合簇方法CCSD(T)和He原子Dunning’s相关调和基函数组对He+2 团簇的结构参数、势能曲线进行计算。利用Murrell Sorbie函数和最小二乘法拟合出了解析势能函数 ,并以此为基础计算出光谱常数。通过比较发现 :分子结构和光谱常数计算结果均与实验值符合良好 ,优于文献报道的结果。说明本文所得势能函数解析表达式准确反映了分子中原子间相互作用 ,可用于更广泛的研究     

Hellman-Feynman operator sampling in diffusion Monte Carlo calculations

Diffusion Monte Carlo (DMC) calculations typically yield highly accurate results in solid-state and quantum-chemical calculations. However, operators that do not commute with the Hamiltonian are at best sampled correctly up to second order in the error of the underlying trial wave function once simple corrections have been applied. This error is of the same order as that for the energy in variational calculations. Operators that suffer from these problems include potential energies and the density. This Letter presents a new method, based on the Hellman-Feynman theorem, for the correct DMC sampling of all operators diagonal in real space. Our method is easy to implement in any standard DMC code.     

Ep≤63 GeV 质子入射铅、铋引起的中子产生双微分截面的模拟(英文)

加速器驱动次临界系统(ADS) 液态Pb-Bi 散裂靶的设计中,需要可靠的理论计算工具精确地预言几个GeV 能量范围的质子引起的散裂反应产生的各种粒子和核素。利用蒙特卡罗模拟软件包Geant4 计算研究了800 MeV至3 GeV 质子入射铅、铋材料引起的中子产生双微分截面。比较了Geant4 不同物理模型得到的模拟结果与现有的实验数据。其中,Geant4 的QGSP BERT和QGSP INCL ABLA 物理模型模拟结果很好地再现了实验数据。本工作证实了Geant4 蒙特卡罗模拟软件包适合用于能量高达3 GeV 的质子入射铅、铋引起的中子产生双微分截面的模拟计算。A detailed design of the liquid Pb-Bi spallation target of the Accelerator Driven Systems (ADS) requires powerful and reliable computational tools that can accurately predict particles and nuclides production by the proton induced spallation reactions in the energy range of a few GeV. In this paper, the neutron production double-differential cross sections for Pb and Bi target materials at incident proton kinetic energies between 800 MeV and 3 GeV are studied by calculations with Monte Carlo simulation package Geant4. The simulated results of Geant4 with several physics models are compared with available experimental data. The simulated results generated by QGSP BERT and QGSP INCL ABLA physics models of Geant4 well reproduce the available experimental data. The present results validated that Geant4 Monte Carlo simulation package is suitable for simulations of neutron production double-differential cross sections of proton induced reaction on Pb and Bi targets in the incident energy range up to 3 GeV.     

Variational calculations of resonant states in 4He

We present a modified R-matrix method which allows microscopic calculations of nucleon-nucleus scattering at low energies. This method may be applied in conjunction with any of the commonly used methods for the ground states of few-body systems, i.e. the Green function Monte Carlo, Faddeev and variational techniques. We then report results of variational calculations of low-energy tp scattering in the region of 0⁺, 0^? and 2^? resonances in ⁴He. The energies and widths of these resonances are calculated using realistic two- and three-nucleon interactions; but, the Coulomb interaction is neglected. The three-nucleon interaction is found to have a much smaller effect on the energies of the resonances than on the ground-state energy.