He-CO相互作用势及散射截面的理论研究

利用改进的MS势模型拟合出了He-CO体系一种形式简单的各向异性相互作用势,应用拟合的势能,采用全量子力学的密耦方法计算了基态氦原子和CO分子碰撞的散射截面,分析并总结了散射截面的变化规律。计算结果表明拟合势能不但表达形式简洁,而且较好的描述了He-CO系统相互作用的特征。为进一步研究He与CO微观碰撞机理有一定的参考价值。     

He-CO相互作用势及散射截面的理论研究

利用改进的MS势模型拟合出了He-CO体系一种形式简单的各向异性相互作用势,应用拟合的势能,采用全量子力学的密耦方法计算了基态氦原子和CO分子碰撞的散射截面,分析并总结了散射截面的变化规律。计算结果表明拟合势能不但表达形式简洁,而且较好的描述了He-CO系统相互作用的特征。为进一步研究He与CO微观碰撞机理有一定的参考价值。     

He-HF碰撞体系相互作用势及散射截面的理论研究

首先以与散射数据和实验结果符合较好的BFW势为依据,拟合了He-HF碰撞体系相互作用的ESMSV势,并与其它势进行比较,验证了拟合势的可靠性;然后采用密耦近似方法计算了不同势下He原子和基态HF分子碰撞的散射截面,并将计算结果与散射实验数据作了比较;最后研究了该碰撞体系散射截面的变化规律.研究表明:拟合势能较好地描述He-HF系统相互作用的基本特征.     

He-HCl体系各向异性势及分波散射截面的理论研究

首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据，获得了He原子与HCl分子相互作用的各向异性势；然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面，并总结了分波散射截面的变化规律.结果表明，拟合势不但表达形式简洁，而且较好地描述了He-HCl系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果，可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 分波散射截面     

He-NO碰撞体系微分截面的理论计算

首先用Huxley势函数形式拟合了在RCCSD(T)/aug-cc-pVTZ+bf理论水平下计算的He-NO相互作用能数据，获得了He原子与NO分子相互作用的各向异性势，然后采用密耦近似方法计算了He-NO碰撞体系的总微分截面、弹性微分截面和非弹性微分截面，并总结了微分散射截面的变化规律. 结果表明，拟合势不但表达形式简洁，而且较好地描述了He-NO系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题，对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 微分截面     

Murrell-Sorbie势下He-HCl碰撞体系微分散射截面的研究

根据在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,作者采用Murrell-Sorbie势函数形式拟合了He原子与HCl分子相互作用的各向异性势,并与其它势模型进行了比较;然后采用公认的精确度较高的CC近似方法计算了He-HCl碰撞体系的微分散射截面,总结了非弹性微分散射截面的变化规律.研究表明:采用拟合的各向异性势计算的微分散射截面与实验结果符合得很好.拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子相互作用的机制有一定的参考价值.     

He-NO碰撞体系分波截面的理论计算

首先用Huxley势函数拟合在RCCSD(T)/aug-cc-pVTZ bf理论水平下计算的He-NO相互作用能数据,从而得到了He原子与NO分子相互作用各向异性势;然后用密耦近似方法计算了He-NO碰撞体系的总分波截面、弹性分波截面和非弹性分波截面,并总结了分波截面的变化规律.计算结果表明,拟合势较好地描述了He-NO系统相互作用的各向异性特征,利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题,对进一步研究原子与分子碰撞机理有一定参考价值.     

He-HF体系势能模型对散射截面影响的理论研究

用BFW势函数拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HF相互作用能，获得了He原子与HF分子相互作用的各向异性势，并与其他势模型进行比较，验证了拟合势的可靠性；然后采用量子密耦(Close-Coupling)方法分别计算了He-HF碰撞体系在五种不同势能模型下的微分散射截面、分波散射截面和总截面，并对计算结果进行了详细的比较和分析.研究表明：势能球平均零点能位置、势阱深度、排斥势的强度以及势能在势阱附近的方向性都对散射截面有较大影响. 关键词： 势能模型 密耦方法 散射截面     

He-HBr体系各向异性势及非弹性散射截面的理论研究

首先用BFW势函数形式拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HBr相互作用能数据,得到了He原子与HBr分子各向异性势;并与ESMSV势进行比较,验证了拟合势的可靠性;然后采用公认的精确度较高的CC近似方法计算了He-HBr碰撞体系能量在150meV下He原子和HBr分子碰撞的转动激发微分截面和分波截面,总结了该碰撞体系非弹性散射截面的变化规律.研究表明:①拟合势较好地描述了He-HBr系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.②低激发态被激发的几率要远远大于高激发态被激发的几率;激发态越高,大角散射的几率越大.③尾部效应仅在低激发态中产生,高激发态不产生尾部效应.     

HF+He密耦散射的半经典研究

拟合在对称性匹配微扰理论（SAPT）水平下精确计算的HF分子在3个不同核间距时的相互作用能,获得了He–HF复合物的解析振转势能面;这个势能面与现有的理论势符合得很好．在此势能面上,使用密耦近似计算了He–HF碰撞能量从160 cm –1 到694 cm –1 范围内的分波截面,并采用半经典方法详细讨论了长程吸引和短程各向异性相互作用对弹性和非弹性分波截面的影响.     

HF+He密耦散射的半经典研究

拟合在对称性匹配微扰理论(SAPT)水平下精确计算的HF分子在3个不同核间距时的相互作用能,获得了He-HF复合物的解析振转势能面;这个势能面与现有的理论势符合得很好.在此势能面上,使用密耦近似计算了He-HF碰撞能量从160 cm~(-1)到694 cm~(-1)范围内的分波截面,并采用半经典方法详细讨论了长程吸引和短程各向异性相互作用对弹性和非弹性分波截面的影响.     

Influence of the Potential-Well Depth on the Reflection of Deuterium Atoms from the Surface of Tungsten

The dependence of the reflection coefficient on the form of the atom—surface interaction potential for the D—W system was found. Potentials with different potential well depths were considered. Calculations were carried out by simulating projectile trajectories and in the binary collision approximation.     

Quenching of molecular ions by He buffer loading at ultralow energies: rotational cooling of OH<Superscript>+</Superscript>(<Superscript>3</Superscript>Σ<Superscript>-</Superscript>) from quantum calculations

An ab initio computed potential energy surface is employed to evaluate the interaction of the OH⁺(³Σ ^-) molecule with ⁴He(¹S) atom and an analytic fitting of the raw points is directly employed in quantum scattering calculations at ultralow collision energies. The Hund's case (b) chosen to handle the spin-rotation coupling allows to extract from the numerous inelastic cross sections the relative importance of pure “spin flip" vis-à- vis rotational cooling cross sections. The final rates of all the above processes as a function of the initial |N〉 state are analysed in detail and possible propensity rules are discussed.     

Accurate He-Ag(110) interaction potential determination by selective adsorption

The first accurate energy level measurements of a He-metal interaction potential are reported for the Ag(110) surface as obtained from selective adsorption data. The fitting of the experimental data with a suitable phenomenological potential leads to a well depth of 6.0 ± 0.1 meV. The potential curve is considerably softer than those obtained for He interaction with either insulators or semiconductors and is in good agreement with theoretical predictions.     

An accurate and efficient method for treating aerodynamic interactions of cloud droplets

Motivated by a need to improve the representation of short-range interaction forces in hybrid direct numerical simulation of interacting cloud droplets, an efficient method for treating the aerodynamic interaction of two spherical particles settling under gravity is developed. An effort is made to ensure the accuracy of our method for any inter-particle separation by considering three separation ranges. The first is the long-range interaction where a multipole method is applied. After a decomposition into six simple configurations, explicit formulae for drag forces and torques are derived from an approximate Force–Torque–Stresslet (FTS) formulation. The FTS formulation is found to be accurate when the separation distance normalized by the average radius is larger than 5. The second range concerns the short-range interaction where the interaction force could be very large. Leading-order lubrication expansions are employed for this range and are found to be accurate when the normalized separation is less than about 0.01. Finally, for the intermediate range where no simple method is available, a third-order polynomial fitting is proposed to bridge the treatments for long-range and short-range interactions. After optimizing the precise form of polynomial fitting and matching locations, the force representation is found to be highly accurate when compared with the exact solution for Stokes flows. Using this method, collision efficiencies of cloud droplets sedimenting under gravity have been calculated. It is shown that the results of collision efficiency are in excellent agreement with results based on the exact Stokes flow solution. Collision efficiency results are also compared to previous results to further illustrate the accuracy of our calculations. The effects of particle rotation and the attractive van der Waals force on the collision efficiency are also studied. The efficient force representation developed here is more general than the usual lubrication expansion and thus can serve as a better approach to correct unresolved short-range interactions in particle-resolved simulations.     

He-O_2转动激发截面的理论计算

用公认精确的密耦 (Close Coupling)方法、采用两种不同的相互作用势计算了He -O2 碰撞的态 态转动激发截面 (E =2 6.8meV) ,通过系统研究和计算发现 :低能散射时 ,He -O2 碰撞的弹性散射主要发生在小角部分 ,而非弹性转动激发主要发生在大角部分。研究表明 :转动激发截面对势能表面的方向性和散射角都非常敏感。