Kinetic Energy of Electrons and Potential Energy of Atoms with Open Electron Shell in the Basis of the Slater Functions

Russian Physics Journal - The kinetic energy of electrons and the potential energy of a nitrogen atom with open electron shell are calculated in this work in the basis of the Slater functions using...     

氢同位素双原子分子的解析势能函数

研究从重水中分离出T2 .首先 ,根据光谱常数导出氢同位素双原子分子ExtendedRydberg的分析函数 ,基于同位素效应计算OT(X2 Пi)的光谱常数 ,有助导出三原子分子 ,如DTO的解析势能函数 .将这些ExtendedRyd berg解析势能函数用于氘交换分离氚的热力学与分子反应动力学研究 .此外 ,由同位素位移极值得到当振动量子数vmax≈ 11.5 ,振动能级间隔△Ev(H2 )≈△Ev(T2 ) ,若v △Ev(T2 )和v>vmax时 ,△Ev(H2 ) <△Ev(T2 ) .因而 ,温度较低时 ,平衡移向T2 ;温度较高时 ,平衡移向H2 .与文献结果相似 ,而导出方法不同     

基于深度张量神经网络预测有机分子的相互作用能

分子的相互作用在分子动力学模拟过程中起着关键的作用. 受限于计算资源,大分子的长时间尺度的相互作用能无法通过量化计算实现. 本文采用一种深度学习框架-深度张量神经网络来预测三个有机分子相关体系中量化精度的相互作用能. 其中,分子的几何结构和原子类型作为网络的输入用于预测相互作用能. 通过分层生成的数据集合实现了网络中隐层参数的优化和训练. 相互作用能的预测结果显示,深度张量神经网络可以在较短的时间内,在1 kcal/mol的平均绝对误差的范围内准确预测分子间的相互作用能. 这一过程提高了计算效率,并为计算相互作用能提供了可靠的计算框架.     

Some Remarks on the Calculation of Standard Thermodynamic Functions of Diatomic Molecules in SF6 Plasma

Applying the Mayer's and Geppert-Mayer's method and the method of direct summation the standard thermodynamic functions of some typical diatomic molecules present in SF₆ plasma were calculated. There are given STF data in the temperature region from 100 0 to 15 000K. Some problems of the determination of the STF are discussed.     

PuN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子 6 - 311G 全电子基函数下 ,用密度泛函B3LYP方法计算得到PuN分子基态X6Σ+ 的结构与势能函数、力常数与光谱数据 .同时计算得到PuN(g)分子在 2 98K时的标准生成热力学函数ΔfH0 、ΔS0 和ΔfG0 ,分别为 - 4 87.2 39kJ/mol、95 .345J/molK和 - 5 15 .6 6 6 1kJ/mol.     

精确计算TATB分子间相互作用能并重新认识其作用本质

TATB炸药的钝感性质与其分子间强烈的相互作用密切相关,目前尚难以用实验方法直接准确地测定其分子间相互作用能。已发表的理论研究工作受当时计算方法和条件限制,计算结果误差较大、充满矛盾。本文用B3PW91-D3BJ/def2-TZVPP方法优化了TATB二聚体可能存在的六种构型的几何结构并作振动频率分析,发现仅有三种稳定构型,即氢键构型A,堆叠构型B和C,用MP2/def2-TZVPP方法重新优化了这三种构型的几何结构参数,并用于CCSD(T)/CBS方法计算,得到分子间相互作用能分别为A: -6.20,B: -15.45,C: -15.65 kcal/mol,CCSD(T)/CBS计算中发现构型B和C的高级校正项大约是分子间相互作用能的50%,是MP2方法不可能准确预测TATB二聚体堆叠构型分子间相互作用能的原因;本文还用新一代能量分解方法ALMO-EDA分析了TATB分子间相互作用本质,发现对于堆叠构型B和C,除了色散作用之外,静电吸引对决定TATB二聚体中的几何结构十分重要,TATB高能炸药良好的钝感性质起源于其分子间较强静电吸引的驱动和定向,使之形成稳定的堆叠结构,其稳定性来源于色散和静电的协同作用。     

精确简洁解析的原子组态相互作用波函数的计算

使用广义Laguerre类型轨道,在组态相互作用框架内,发展并完善了一套精确、简洁、解析的原子(离子)波函数从头计算的Fortran程序,计算原子中电子的结构.通过对指定能态能量求其最小值实现对波函数节点位置和空间范围的优化,从而求出最优波函数.作为例子,计算了⁵G态下的Ti的能量最小值和优化波函数.     

基于核运动效应下的H同位素双原子分子的解析势能函

在加入核运动效应修正下的Born-Oppenheimer近似电子能量的基础上, 采用QCISD(T)/ aug-cc-pvqz方法计算出H同位素双原子分子（H₂, HD, HT, D₂, DT,T₂）的势能函数参数, 获得体现H同位素分子质量差异下的势能函数。 并在此基础上导出H同位素分子的力常数和光谱数据。 同时对于OH, OD和OT分子采用QCISD/aug-cc-pvtz方法计算, 同样获得了这些分子对应的势能函数、 力常数和光谱数据。Based on the correction of the electron energy under Born Oppenheimer approximation using nuclear motion effect, the parameters of potential energy functions for hydrogen isotopic diatomic molecules (H₂, HD,HT,D₂, DT,T₂) are calculated with QCISD (T) method and aug-cc-pvqz basis set,and those potential energy functions that indicate the differences from the masses of hydrogen isotopic atoms are obtained. The force constants and spectroscopic data of those molecules are calculated as well. The potential energy functions, force constants, and spectroscopic data of the isotopic diatomic molecules OH, OD,and OT are also derived using QCISD method and aug-cc-pvtz basis set.     

Slater绝缘体的磁性和能带计算研究

Slater相变是一种由于反铁磁序形成而导致的金属—绝缘体相变.本文采用第一性原理密度泛函计算方法研究了两种Slater绝缘体材料NaOsO_3和Cd_2Os_2O_7的电子结构,进而研究了反铁磁序排列、自旋轨道耦合和电子关联对其电子结构以及相变性质的影响.研究结果表明,非磁相的NaOsO_3具有金属性;而G型线性反铁磁结构是驱动NaOsO_3发生Slater相变的磁基态.此外,研究结果表明,非磁相的焦绿石Cd_2Os_2O_7的能带结构在费米能级处是连续的,表现为金属性;并且带有磁阻挫的Cd_2Os_2O_7发生Slater相变的条件十分苛刻,只有在自旋轨道耦合和1.8 eV电子关联的共同作用下一种全进—全出非线性反铁磁结构才能使其发生Slater相变.说明全进—全出非线性反铁磁结构是使Cd_2Os_2O_7发生Slater相变的磁基态,而自旋轨道耦合和1.8 eV的电子关联在消除磁阻挫上起到了关键作用.     

CuTe,Cu2和Cu2Te的结构与势能函数

在Cu和Te的RECP(Relativistic Effective Core Potential)近似下,运用B3LYP方法,在LANL2DZ基组水平上对CuTe,Cu₂和Cu₂Te分子体系的结构进行优化计算.结果表明,CuTe和Cu₂分子的基电子状态分别为²Π和¹∑_g⁺,Cu₂Te分子的基态为单重态的C_2V构型,其电子状态为¹A₁.同时还计算了Cu₂Te分子基态的离解能、力常数和振动频率.采用最小二乘法拟合出CuTe和Cu₂分子Murrell-Sorbie势能函数参数.在此基础上,运用多体展式理论方法导出Cu₂Te分子基态势能函数的解析表达式,其势能面准确复现了平衡态的结构特征.     

分子和金表面相互作用的第一性原理研究

从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...     

稀土离子间反斯托克斯能量传递计算的改进 1.实验及理论基础

从理论和实验上研究了红绿荧光强度反转现象。实验测量发现Er(0.5)Yb(9.5)∶FOV纳米相氟氧化物玻璃陶瓷存在强的红绿荧光强度反转现象,实验测量得到其红绿荧光强度反转动态范围为877,同时计算了Er(0.5)Yb(9.5)∶FOV的所有基础光谱参量,建立了对系统所有稀土离子能级的动力学过程进行数值模拟计算的理论基础。     

基于关联基的壳模型截断计算

提出了一种新的用于壳模型截断计算的基矢空间的构建方法,即关联基的方法。关联基是利用壳模型中每个粒子数分布下哈密顿量的本征态作为基矢。在此基矢之上,可以很自然地通过考虑能量相对较低的关联基矢进行相应的截断计算。当所有的关联基矢都被考虑时,计算结果回到一般jj耦合给出的结果。最后,对关联基下壳模型的计算与标准的壳模型计算进行了比较,计算结果表明,关联基下壳模型能量和波函数有着良好的收敛性,同时表明关联基计算的有效性。     

Quantum Model of Energy Transport in Collagen Molecules

A semi-quantum model for energy transport in collagen molecules is presented.Soliton-like dynamics of this model is investigated numerically without and with the temperature efect taking into account.It is found that in both the cases energy can transport for a long distance along the collagen chain.This indicates that collagen molecules can be taken as a candidate for the acupuncture channel.     

Non-Adiabatic Four-Body Calculation of Double-Muonic Hydrogen Molecules

We predicted the level structure of double muonic hydrogen molecules on the basis of the non-adiabatic four-body calculation. We employed the coupled-rearrangement-channel variational method with the Jacobian-coordinate Gaussian-basis functions taking the strong μ–μ correlation into account. This revised version was published online in August 2006 with corrections to the Cover Date.     

Calculation of Arbitrary Overlap Integrals over Slater Type Orbitals Using Basic Overlap Integrals

The recurrence relations are presented for the calculation of basic overlap integrals, by making use of which other overlap integrals are calculated analytically. These recurrence relations are especially useful for the calculation of any overlap integral for large quantum numbers. For the arbitrary values of screening constants of atomic orbitals and internuclear distances an accuracy of the computer results is satisfactory for the values of principal quantum numbers of Slater functions up to 50.     

Interaction of Pair Particles Mediated by Signal Molecules

A mesoscopic model is set up to study the predator-prey-like phenomenon between two chemically active objects.A target sphere(T) secretes chemical signal molecules that are detected and traced by a hunter sphere(H).The distribution of signal molecules diffusing around the target is simulated and analyzed.The chemotactic behavior of the hunter along the gradient of signal molecules results in the capture of the target.The dependences of capture time t_c on different conditions are focused on.It is found that the values of capture time rely on their initial separation d as a power law t_c ∞ d~α.The exponent a depends on decay rate of signal molecules.The capture time increases with the decay rate.The increases of target and hunter size both lead to the decrease of the capture time,which is also shown by the power law behavior.The detailed chemotaxis process is investigated.     

Energy Transfer from the Upper Triplet States of Aromatic Molecules

The energy transfer from the upper triplet states of diphenylamine, naphthalene and triphenylene to toluene and hexene-1 is studed. Two mechanisms of dissipation transferred energy in solvents are discussed.