Some Observations about the MOLSCAT

For calculation of cross sections for collisional transitions between rotational levels in a molecule,a computer code,MOLSCAT is available.For the transitions between rotational levels in H_2 CS due to collisions with He atom,we have calculated cross sections under the CS approximation,for example,for total energy 11 cm~(-1).The calculations have been done for the single energy 11 cm"1 and for ten combinations.We have found that the cross sections for the single energy 11 cm~(-1),differ from those in the first seven combinations,but are in agreement with those in the last three combinations.The reason for the difference in the results appears that the MOLSCAT uses the intermediate data of calculations for one energy,in the calculations for other energies.The agreement with the last three combinations may be understood that when the energy of combination is in the decreasing trend,the cross sections for the first(common)energy are equal.It may be suggested to run the MOLSCAT for a single energy at a time.     

Dirac R-matrix calculations of photoionization cross sections of Ni XII and atomic structure data of Ni XIII

We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s²3p⁵ (²P^o_3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s²3p⁴, 3s3p⁵, 3p⁶, 3s²3p³3d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.     

The (p, t) and (p, τ) reactions on O at 39.8 MeV

Differential cross sections have been measured at forward angles for (p, t) and (p, τ) transitions from ¹⁷O to the ⁻ ground states and lowest-energy ⁻ states in the ¹⁵O and ¹⁵N mirror nuclei. The data are compared with DWBA calculations using simple single-particle and single-hole wave functions. When the (p, t) and (p, τ) transitions are considered separately, the calculated and experimental ratios of the ⁻ integrated cross sections to the ⁻ integrated cross sections agree to within 30 %; however, the ratios of (p, τ) cross sections to the mirror state (p, t) cross sections are calculated to be about twice as large as actually measured. This experimentally observed reduction of the (p, τ) cross section relative to the (p, t) cross section can possibly be attributed to interference between the S = 0 and S = 1 components of the (p, τ) transitions.     

O~++H_2→OH~++H反应的动力学研究

采用含时量子波包方法结合二阶分裂算符传播子对初始态为(v=0, j=0)的O~++H_2→OH~++H反应体系在0.01—1.00 eV的碰撞能范围内进行了态分辨理论水平上的动力学计算.对反应概率、积分截面、微分截面以及固定初始态的热速率常数等动力学信息进行了计算并与文献报道的实验和理论结果进行了比较.结果表明本文的理论结果与实验结果十分符合.从微分截面的散射信息可知,在低碰撞能范围内,插入反应机制在反应中占据主导地位.随着碰撞能的增加,反应机制逐渐由插入机制变为抽取反应机制.     

Rh XⅢ—Cd XVI离子4s24p3—4s4p4能级与跃迁的理论计算

用HFR（Hartree-Fock with relativistic corrections）方法对Rb V—Cd XVI离子4s²4p³和4s4p⁴组态能级结构做了全面系统的理论计算研究. 通过分析能级结构参数的HFR理论计算值与基于实验能级拟合得到的计算值之比值随着原子序数Z_c变化的规律,运用广义拟合外推方法预言了这些离子能级结构参数. 由此进一步计算了Rh XⅢ,Pd XIV,Ag XV和Cd XVI离子4s²4p³（⁴S_3/2,²P_1/2,3/2,²D_3/2,5/2）和4s4p⁴（⁴P_1/2,3/2,5/2,²P_1/2,3/2,²D_3/2,5/2,²S_1/2）组态能级以及电偶极跃迁波长与振子强度. 研究表明,对于4s²4p³组态,单组态近似可以得到较满意的结果;而对于4s4p⁴组态,只有在考虑了4s²4p²4d的组态相互作用效应时,计算结果的准确性才能明显得到提高. 同时,本文还运用全相对论grasp2K-DEV程序包计算了Rh XⅢ—Cd XVI离子组态能级. 对于Rh XⅢ离子4s²4p³（²P_1/2）,Pd XIV离子4s²4p³（⁴S_3/2,²P_1/2,3/2,²D_3/2,5/2）和4s4p⁴（²P_1/2,3/2,²D_3/2,5/2,²S_1/2）,能级均无实验值;对于Ag XV和Cd XVI离子,截至目前还没实验能级数据,没有实验能级值的所有数据均仅来自本文的计算数值. 本文计算结果与已有实验值吻合得很好.     

Electro-pion production on O to bou nd states of the residual nuclei

Differential cross sections for the reactions 16O(γ, π−π+−)16F16F to the sum of the four lowest lying states in 16F and 16N have been measured as a function of angle for pions with a kinetic energy of 30 MeV. The extracted ratios R = σ(γ, π−)/σ(γ, π+), the first ones to discrete final states as a function of angle, are in fair agreement with results obtained for the nucleon. For positive pions the energy dependence of the cross section has been measured at the angles of 45° and 90°. Distorted wave impulse approximation calculations fail to describe the energy dependence.     

Aq++H碰撞中的电荷转移

利用CTMC方法计算C^q+,N^q+,O^q+与H原子的碰撞过程的截面.入射粒子的能量范围为10~250keV/amu,离子为部分电离和完全电离的离子.给出了十二个耦合的Hamilton运动方程.用六个伪随机数确定粒子的轨道. A^q+离子和作用电子的势为模型势,其他两个势为纯库仑势。在计算中,需要2000个以上的轨道.引入约化变量σ_tr=σ_tr/q,E=E/q^1/2,得到了q标度的俘获截面,这些截面数据都集中在一条曲线附近.计算结果与其他理论计算结果作了比较,它们符合得很好.     

Differential cross sections for electron impact excitation of molecular hydrogen using the momentum-space multichannel optical method

In the present work, the momentum-space multichannel optical method is employed in four-state close-coupling calculations to study the electronic excitation of H_2 molecules by electron-impact. Particularly, differential cross sections for the X~1Σ_g~+→ b~3Σ_u~+, X~1Σ_g~+→ aΣ_g~+, and X~1Σ_g~+→ c~3Π_u transitions are reported. Comparison is made with the available experimental and theoretical results.     

OH,OCl,HOCl(~1A′)的从头算与势能曲线

采用Gassian09程序包中的多种方法对OH,OCl,HOCl分子的基态结构进行优化计算,优选出QCISD/6-311G（2df）,B3P86/6-31 1+G（2df）方法分别对OH（X²∏）,OCl（X²∏）分子进行计算,得到平衡核间距R_OH=0.09696nm,R_OCl=0.1569 nm,谐振频率w（OH）=3745.37 cm^-1,e（OCl）=892.046 cm^-1,与实验结果非常符合.用Murrell-Sorbie势能函数对OH和OCl分子的扫描势能点进行拟合,其扫描点都与四参数Murrell-Sorbie函数拟合曲线符合得很好.优选出QCISD（T）/D95（df,pd）方法对HOCl分子进行计算,得到基态为X¹A’,键长R_OH=0.0966 nm,键角∠HOCl=102.3°,谐振频率w₁（a₁）=738.69 cm^-1,w₂（b2）=1260.25 cm^-1,离解能D_e=2.24 eV.通过比较发现这些结果与实验值符合得很好,并优于文献报道的结果.随后计算出了力常数,在此基础上,推导出HOCl分子的多体展式势能函数.报道了HOCl分子对称伸缩振动势能图中在H+OCl→HOCl反应通道上有一鞍点,H原子需要越过1.74 eV的能垒才能生成HOCl的稳定结构,在Cl+OH→HOCl通道上不存在明显势垒,容易形成稳定的HOCl分子.     

Cr3+掺杂的Ca3Al2Ge3O12石榴石的光谱性质

在此报告钙铝锗石榴石Ca₃Al₂Ge₃O₁₂中Cr³⁺离子的光谱特性,依据不同浓度的样品在不同温度下发射光谱的实验结果,分析了不等价Cr³⁺发光中心零声子线R₁,R₂的位置变化情况。通过对Cr³⁺吸收和发射光谱的分析,估算了Cr³⁺所处格位的晶场强度参数Dq和Racah参数,同时,对低温下Cr³⁺R线边带振动光谱的精细结构的起因进行了分析和指认。在室温和低温下测得Cr³⁺的⁴T₂→⁴A₂和²E→⁴A₂能级跃迁的荧光衰减为单指数规律。     

对甲氧基苯甲腈的单色共振双光子电离光谱

对甲氧基苯甲腈是一种重要的化学化工原料,本文采用超声分子束技术和共振多光子电离方法获得了对甲氧基苯甲腈的单色共振双光子电离光谱,基态S0到电子激发态S1的0←0跃迁被确定为(35549±2)cm~(-1),结合含时密度泛函理论计算结果对观察到的光谱进行了振动模式标识和描述.实验发现呼吸振动模非常易于激活,其基频和二次泛频光谱很强,三次泛频也可明确标识,观察到大量呼吸振动与其他正则模的结合振动,这是对甲氧基苯甲腈不同于常见的多原子分子的一个重要特性.这些结果为研究对甲氧基苯甲腈的里德堡态、动力学和零动能光谱等提供了重要的参考数据.     

Electroproduction of π from C leading to low-lying residual states in B

Energy distributions of π⁺ produced from ¹²C by electrons of total energy 195 MeV were measured at various angles. The results show large contributions from transitions leaving the residual nucleus in the ground (1⁺), first (2⁺) excited state and states at around 4.5 MeV. The angular distributions of ¹²C(γ, π⁺)¹²B leading to these residual states are deduced from the energy distributions by the unfolding method with the virtual photon theory. Theoretical results with the Helm model and the shell model are compared with the experimental results. Their relative shapes are in good agreement. A better agreement in the absolute value is found for the theoretical results which include the final-state interaction estimated with a pion optical potential. The surface production model shows better agreement with the experimental (γ, π⁺) cross sections than the volume production model.     

Sn����������䲻͸�������¶ȵı仯

利用SHML模型计算了密度为ρ=1g·cm-3、温度为150eV、200eV、250eV、300eV、400eV的Sn等离子体的随光子能量变化的辐射不透明度及Rosseland平均不透明度.分析了不透明度随光子能量变化曲线的吸收峰值(不透明度峰值)与能级跃迁的对应关系.还将Sn的Rosseland平均不透明度与DCA/UTA及STA模型计算结果作了比较,吻合较好.     

Xe-NH (X3∑-)体系的势能面和冷碰撞动力学研究

以超冷Xe原子感应冷却NH（X³∑^-）分子实验为背景,理论研究磁场中Xe和NH的冷碰撞动力学性质.通过从头算方法得到了解析表达的Xe-NH体系势能面,并在此基础上采用量子动力学计算方法,研究了磁场条件下NH低场追索态（n=0,m_j=1）的冷碰撞塞曼弛豫截面.结果表明超冷Xe原子感应冷却NH分子可能在实验上难以实施.     

Accurate Analytic Potential Energy Function and Spectroscopic Study for G^1Ⅱg State of Dimer ^7Li2

The reasonable dissociation limit for the G^1Ⅱg, state of dimer ^7Li2 is determined. The equilibrium internuclear distance, dissociation energy, harmonic frequency, vibrational zero energy, and adiabatic excitation energy are calculated using a symmetry-adapted-cluster configuration-interactlon method in complete active space in Gaussian03 program package at such numerous basis sets as 6-311 ＋＋G, 6-311 ＋＋G（2df,2pd）, 6-311 ＋＋G（2df, p）, cc-PVTZ, 6- 311＋＋G（3df,3pd）, CEP-121G, 6-311＋＋G（2df, pd）, 6-311＋＋G（d,p）,6-311G（3df,3pd）, D95（3df,3pd）, 6-311＋＋G（3df,2p）, 6-311＋＋G（2df）, 6-311＋＋G（df, pd） D95V＋＋, and DGDZVP. The complete potential energy curves are obtained at these sets over a wide internuclear distance range and have least squares fitted to Murrell-Sorbie function. The conclnsion shows that the basis set 6-311＋＋G（2df, p） is a most suitable one for the G^1Ⅱg state. At this basis set, the calculated spectroscopic constants Te, De, Eo, Re, ωe, ωeXe, ae, and Be are of 3.9523 eV, 0.813 06 eV, 113.56 cm^-1, 0.320 15 nm, 227.96 cm^-1, 1.6928 cm^-1, 0.004 436 cm^-1, and 0.4689 cm^-1, respectively, which are in good agreement with measurements whenever available. The total 50 vibrational levels and corresponding inertial rotation constants are for the first time calculated and compared with available RKR data. And good agreement with measurements is obtained.     

基于光强与吸收率非线性同步拟合的吸收光谱测量方法

针对高压环境吸收谱线加宽以及波分复用技术合波透射信号分析测试难题,提出利用非线性拟合方法对激光吸收光谱测量中激光强度与吸收光谱进行耦合求解.建立激光强度非线性变化与多谱线吸收拟合函数关系,解决了特殊环境下无法获取光谱基线的难题,实现了波分复用过程合波后光谱信号的分离与诊断.通过仿真验证该方法的可行性,分析计算了激光器特性和特征谱线位置等因素对拟合结果的影响.搭建实验台实现了1—10 atm变压力环境下6330—6337 cm~(-1)波段CO_2吸收光谱叠加信号的诊断分析,对气液两相脉冲爆轰过程中7185.6 cm~(-1)与7444.35 cm~(-1)波段波分复用光谱信号进行测试与拟合,无需分光设备实现了耦合光路分离和温度计算,研究结果对激光吸收光谱技术在高压环境以及燃烧环境下波分复用技术的发展具有重要意义.     

Isospin and Symmetry Structure in 36Ar

The interacting boson model-3(IBM-3) has been used to study the isospin excitation states and electromagnetic transitions for ³⁶Ar nucleus. The mixed symmetry states and superdeformed band at low spin are also analyzed. The theoretical calculations are in agreement with experimental data, and the ³⁶Ar is superdeformed rotational nucleus close to the SU(3) limit. The present calculations indicate that the 2₄⁺ state is the lowest mixed symmetry state and the lowest isospin T=1 excitation state and at about 6.2 MeV, and the bandhead of superdeformed band is 0₂⁺ state.     

Continuum absorption of vibrationally excited O2 from 200–320 nm

Cross sections for absorption from excited vibrational levels of the ground X³Σ^-_g state of molecular oxygen to the repulsive 1³Π_u state are given. The potential energy curve for the 1³Π_u state of O₂ is constructed to be consistent with predissociation data for the B³Σ^-u state and with recent ab initio calculations. In the photon wavelength range of 200–320 nm the cross sections are smoothly oscillatory and in no case larger than 1 × 10^-21 cm². In the region of the Schumann-Runge bands the cross sections are of order 0.4 × 10^-21 cm².     

原子的电子碰撞电离截面的高精度计算

本文详细描述了电子-原子碰撞电离截面的高精度计算的有关问题,着重论述了包含三个库仑散射波函数的6重积分如何简化成2重积分的方法。     

Non-radiative transitions as Förster''s energy transfer to solvent vibrations

New experimental evidence is given to the approach suggested by the authors to non-radiative transitions in rare earth and transition metal ions as radiationless energy transfer from ion to ligand and solvent molecule vibrations. Using non-radiative transitions in Yb³⁺ as an example the participation of combinations of vibrations in the electronic energy dissipation was investigated. Dy³⁺ in solutions was used to show the role of anharmonicity in non-radiative transitions. It was proved that the semi-empirical calculations of non-radiative transition rates by Förster's formula gave also good results for Mn²⁺ ions luminescence which is an example of “strong” vibronic interaction. The suggested approach permits to explain the anomalous low probability of the ⁵D₁−⁵D₀ non-radiative transition in the Eu³⁺ ion.