YnO(n=16,17,18)分子基态的结构与分析势能函数

应用密度泛函理论的B3LYP方法,在Y的有效原子实势近似下,O原子选用6-311+G(3df)和AUG-cc-PVTZ基组,优化计算了Y nO(n=16)分子基态的能量,平衡结构,和谐振频率。根据原子分子反应静力学原理,导出了Y nO(n=16,17,18)分子基态的合理离解极限。通过优化计算结果和已有的实验数据对比,得出CRENBL ECP/AUG-cc-PVTZ混合基组为对体系进行计算的最优基组。基于此,在B3LYP/ CRENBL ECP/AUG-cc-PVTZ水平也对Y nO(17,18)进行了结构优化和频率计算,同时对YO分子基态的势能面进行了单点能扫描。并采用最小二乘法拟合得到了相应的Murrell-Sorbie势能函数。计算出了相应的力常数（f2,f3,f4）和光谱常数（Be, αe, ωe, ωeχe,De）。结果与已有的实验数据吻合的很好。     

AlC,SiC基态分子结构与分析势能函数的量子力学计算

用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法,选择6-31G(d,p)、6-311 G(2df,2pd)、6-311 G(3df,3pd)、cc-PVTZ、AUG-cc-PVTZ基组,优化计算了AlC和SiC分子基态的能量,平衡结构,谐振频率.根据原子分子反应静力学原理,导出了AlC和SiC分子基态的合理离解极限和离解能.通过优化计算结果和实验数据的对比,选择QCISD(T)/6-311 G(3df,3pd)方法对AlC和SiC分子基态的势能面进行了单点能扫描.采用最小二乘法拟合得到了AlC和SiC分子基态的Murell-Sor-bie势能函数.同时计算了光谱参数(Be,eα,ωe,ωeχe)和力常数(f2,f3,f4),并与实验结果进行比较.结果表明,计算结果与实验数据吻合的较好.     

ZrF分子基态(X~2Δ)的光谱研究

现有Zr F分子的理论值与实验值偏差较大,且有一些光谱参数暂时还没有实验结果.本文基于群论及原子分子反应静力学推导出了Zr F分子的基态电子状态(X2Δ)和合理的离解极限.采用密度泛函理论(B3LYP,B3P86)和二阶微扰理论(MP2)方法,对Zr和F原子分别选择不同的基组进行结构优化和频率计算,根据计算结果及现有实验数据,分析得出在MP2方法下,对Zr使用Lan L2DZ基组,对F使用AUG-cc-PVTZ基组计算得出的结构与实验值较为符合.然后根据优化后的方法及基组扫描了基态Zr F分子的单点能,得到的基态Zr F分子的势能曲线数值,通过Level 8.0软件拟合了势能曲线并得出了一些光谱常数.最后,由拟合得到的光谱常数(De,ωe,ωeχe,Te,Be)与实验值和其他理论值进行了比较.本文的计算结果(Re=0.1859nm,De=7.1046e V,ωe=701.25cm-1,ωeχe=2.6398cm-1,Te=-9.3473cm-1,Be=0.3104cm-1)更接近于实验值.     

SeF_n(n=0,+1,+2)基态及SeF低激发态的势能函数与微观性质

为了弄清氟与硒相互拮抗作用的动力学特征,了解SeFn(n=0, 1, 2)分子离子基态和激发态势能函数及微观结构、性质的基本信息是必要的.本文采用6-311 G**基组、B3LYP方法对SeFn(n=0, 1, 2)分子离子基态进行了结构优化和频率计算,用TDB3LYP/6-311 G**含时方法对激发态B12Π、B22Π进行了计算,得到SeFn(n=0, 1, 2)分子离子基态和SeF分子激发态B12Π、B22Π的平衡几何结构、电子状态、谐振频率、偶极矩、离解能De等性质,并在计算出来的一系列单点势能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,光谱参数Be、αe、ωe、和ωeχe,由此计算对应的光谱参数和力学性质.理论计算值与相关文献值吻合较好,说明用B3LYP(TDB3LYP)/6-311 G**方法计算SeFn(n=0, 1, 2)分子离子基态和激发态微观结构性质是可行的.     

TiO基态 (X 3 Δr) 的势能函数与光谱常数

应用群论及原子分子反应静力学方法推导了TiO分子基态(X³Δ_r)的离解极限.采用不同的计算方法,包括密度泛函B3LYP,B3P86,BP86,B3PW91和MP2,MP4方法,结合不同基组计算了TiO分子基态的平衡核间距、能量和振动频率.研究表明,使用B3LYP方法,对O原子使用6-311+G基组,Ti原子使用6-311+ +G^**基组时计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好.使用优选出的方法和基组对T 关键词： TiO 势能函数 光谱常数 密度泛函理论     

TiN分子基态(X2Σ)结构和势能函数

应用群论及原子分子反应静力学方法推导了TiN分子基态(X²Σ)的离解极限. 采用不同的密度泛函方法,包括BP86, B3P86, B3LYP, B3PW91, 分别选用不同的基组对TiN分子基态进行结构优化计算.通过比较得出使用BP86方法, 对N原子使用D95V++(d,P)基组和Ti原子使用6-311++G^**基组时,计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好. 并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应电子态的完整势能函数. 计算得到的光谱常数与实验光谱数据符合得很好. 关键词： BP86 TiN分子基态 势能函数 光谱常数     

OH分子基态(X2Ⅱ)的结构与势能函数

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X2Ⅱ)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OH分子基态(X2Ⅱ)的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωe xe),计算结果与实验数据符合得相当好.     

PS(X~2Π_r)基态势能函数与光谱常数研究

根据群论及原子分子反应静力学的有关原理,推导了PS基态分子电子态及其合理的离解极限.采用Gaussian 03软件中的密度泛函理论B3LYP和B3P86结合6-311++G(3df,3pd)、6-311++G、6-311G(3df,3pd)、cc-p VTZ和D95基组,对PS分子基态平衡结构和谐振频率进行了计算.通过比较计算结果,发现B3P86方法结合cc-p VTZ基组计算所得结果与实验值最接近.在该水平下对PS分子的基态进行了单点势能扫描计算,利用正规方程组拟合三参数的Murrell-Sorbie函数和修正的Murrell-Sorbie+C6函数,得到了基态PS分子完整的势能函数与相应的光谱常数ωe、ωexe、Be和αe的值.计算结果表明,利用三参数的Murrell-Sorbie函数计算所得的光谱常数与实验数据吻合得更好.     

YH,YD,YT分子基态的结构与势能函数

在Y的有效核势近似下, 对H分别选6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ基组, 应用密度泛函理论的B3LYP方法, 优化计算了YH(D,T)分子基态的能量, 平衡结构, 和谐振频率.根据原子分子反应静力学原理, 导出了YH(D,T)分子基态的合理离解极限. 通过优化计算结果和已有的实验和理论数据对比, 得出LANL2TZ/AUG-cc-PVQZ混合基组为对体系进行计算的最优基组. 基于此, 在B3LYP/LANL2TZ/AUG-cc-PVQZ水平对YH(D,T)分子基态的势能面进行了单点能扫描. 并采用最小二乘法拟合得到了相应的Murrell-Sorbie势能函数. 计算出了这些分子的力常数(f₂, f₃, f₄)和光谱常数(B_e, α_e, ω_e, ω_eχ_e, D_e).结果与已有的实验数据符合得很好.     

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     

Nonlinear Optical Susceptibilities of Polar Molecules

The third order nonlinear optical susceptibility is calculated taking into account the permanent dipole moments of the molecule and the population changes of the energy levels. It is shown that the expression of the susceptibility contains terms proportional to the difference or to the squared difference of permanent dipole moments, corresponding to different electronic states.     

Photodissociation of NaH using time-dependent fourier grid method

We have solved the time dependent Schrödinger equation by using the Chebyshev polynomial scheme and Fourier grid Hamiltonian method to calculate the dissociation cross section of NaH molecule by 1-photon absorption from the X ¹Σ⁺ state to the B ¹Π state. We have found that the results differ significantly from an earlier calculation [1] although we have used the same set of potential energy curves [2].     

亚声速NH3分子束静电Stark减速的理论研究

本文基于自行研制的第二代(180级)静电Stark减速器, 展开了对NH₃的有效减速与冷却的理论研究. 首先, 计算了NH₃分子在|J=1, K=1>量子态的Stark分裂, 研究了不同的同步相位角下, 减速器中NH₃分子的纵向相空间稳定区域; 接着, 采用Monte-Carlo方法研究了该分子在传统工作模式下的减速效果, 并讨论了该减速模式下多个参数(包括每级损失动能、分子波包末速度和相对减速效率)与同步相位角的依赖关系, 以及减速波包末速度与减速电压的关系, 研究发现: 采用传统的Stark减速模式, 当减速电压为±13 kV、同步相位角φ₀=26.08°时, 即可实现NH₃从280 m/s到6.7 m/s的有效减速, 对应平动动能减少了99.9%, 其波包温度由1.34 K降至80 mK; 最后, 研究了先聚束后减速模式下NH₃分子的减速效果, 以及该减速模式下减速波包末速度与同步相位角的依赖关系, 结果表明: 当减速电压为± 6.5 kV, 采用前15级电极作为聚束电极, 后165级作为减速电极时, 可将NH₃分子波包的中心速度由280 m/s减至20.7 m/s, 平动动能减少了99.4%, 温度由1.34 K降至1.6 mK, 与传统减速模式相比, 冷分子波包温度降低至1/50. 由此可见, 采用180级的传统Stark减速器完全可以实现具有较低Stark势能的NH₃分子的有效减速与冷却, 并获得温度约为1 mK的冷分子波包, 为进一步的实验研究提供了可靠的理论依据.     

A (1+1)-dimensional integrable system with fifth order spectral problems and four dispersion relations

A new (1+1)-dimensional integrable model is investigated, of which the Lax integrability is shown by the existence of its fifth order spectral problems. Its bilinear form is obtained via introducing an auxiliary variable. The multiple soliton solutions are obtained by solving its bilinear system. It is shown that there are four different dispersion relations for multiple solitons. The amplitudes of the solitons are only wave number dependent while the velocities of the solitons are not only wave number dependent but also dispersion relation dependent. Because of the existence of four dispersion relations, the interactions among solitons are much more abundant because for any fixed wave number there are four different velocities including two left moving and two right moving. Especially, the existence of the multiple velocities makes the velocity resonant conditions can be readily satisfied to form many types of bound states including soliton molecules, soliton-breather molecules and breather molecules.     

Reduction of lower symmetry terms to cos 3τ′ and sin 3τ′ for vibration-internal rotation-overall rotation interactions in −XY3 molecules

In the calculation of the S_t, S_tS_t, dependence of the inertia tensor and the S_t, dependence of the Coriolis coupling for internal rotation in −XY3 molecules, terms of lower symmetry than cos 3τ and sin 3τ appear when curvilinear internal coordinates are used for the internal rotation and other vibrations. This paper shows how these lower symmetry terms are reduced to zero after transformation to symmetry coordinates for the internal rotation and other vibrations.     

Low-energy vibrational excitation cross section of multilayers of CO molecules on graphite using electron scattering

This paper presents a low-energy study of the vibrational excitation cross section of 50 layers of CO molecules on graphite at 23 K using the electron energy loss spectroscopy technique. The vibrational excitation cross section or the excitation curve is presented for two different scattering angles. The results show an energy dependence of the vibrational excitation cross section, at both angles, which indicates the formation of negative ion resonance in this adsorbed phase of CO on graphite. The data show an oscillatory structure in the region between 0.5 and 3 eV that is associated with the excitation of the ²Π state.     

About Rotational Transitions and Muon Transfer in Muonic Hydrogen–Helium Systems

Hyperfine Interactions - Rotational J=1→J=0 transitions in muonic molecule, (3Heμd) J ++, in [(3Heμd)++,2e]–D and [(3Heμd)++,e]+–D collisions are considered. The...     

Changes in magnetic properties induced by heavy-ion irradiation in magnetic insulators as seen by Mössbauer spectroscopy

Summary The high-energy heavy-ion irradiation of magnetic materials induces not only amorphous matter in the ion tracks but also improvement or even creation of new magnetic properties in a stressed shell surrounding the track core. Two examples are presented in this paper: magnetization creation in the spinel ZnFe₂O₄ after Kr, Xe and Pb irradiations and trapping of magnetic domains in another spinel, the magnetite Fe₃O₄, after lead irradiation. Paper presented at the ICAME-95, Rimini, 10–16 September 1995.     

Simultaneous measurements of absorption and vibrational relaxation time in CF2HCl molecules

Summary We describe in this paper a simple interferometric technique which allows a direct and simultaneous determination of energy absorption and of the vibrational-translational relaxation time of polyatomic molecules strongly excited by reasonant, infrared (10.6 μm) laser radiation. In particular, we have applied this method to the study of freon-22 (CF₂HCl), a medium-size molecule that, apart from its potential application in¹³C isotope separation, shows interesting absorption features in the 10 μm region. The results are also compared with our previous findings in SF₆. To speed up publication, the authors of this paper have agreed to not receive the proofs for correction.