THE KR-KR POTENTIAL-ENERGY CURVE AND RELATED PHYSICAL-PROPERTIES - THE XC AND HFD-B POTENTIAL MODELS
THE KR-KR POTENTIAL-ENERGY CURVE AND RELATED PHYSICAL-PROPERTIES - THE XC AND HFD-B POTENTIAL MODELS
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DOI：
10.1080/00268978900101821
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发表时间：
1989-08-20
影响因子：
1.7
通讯作者：
AZIZ, RA
中科院分区：
文献类型：
--
作者：
DHAM, AK;ALLNATT, AR;AZIZ, RA
简要回顾了XC（交换库仑）和HFD（Hartree-Fock-dispersion）模型下闭壳层体系对势的构造。构造了Kr-Kr的新XC势。结果表明，与以前的应用程序的原始XC势模型，固定的可调参数（S）在模型中单独拟合第二维里系数数据不会导致一个最佳的Kr-Kr势，这可能是由于在现有的实验第二维里数据的Kr的不一致，但更有可能是由于缺乏灵活性的原始XC势模型。两个修改的原始XC电位被认为是这些导致最佳的Kr-Kr相互作用能。三个XC势和两个HFD-B型势进行了比较，他们的能力来预测第二维里系数和输运性质的稀氪气体，的Kr-Kr微分和总散射截面，光谱特性的二聚体，和排斥壁的潜力确定的高能束散射实验。HFD-B势之一是Kr-Kr的原始HFD-B势的修改，在本文中用作标准参考势，导致与实验一致的排斥壁。本文推荐的电位显然是迄今为止最可靠的Kr-Kr对电位。
The construction of pair potentials for closed shell systems following the XC (exchange-Coulomb) and the HFD (Hartree-Fock-dispersion) models is reviewed briefly. New XC potentials for Kr-Kr are constructed. It is shown that, unlike previous applications of the original XC potential model, fixing the adjustable parameter(s) in the model by fitting second virial coefficient data alone does not lead to an optimal Kr-Kr potential; this could be due to inconsistencies in the available experimental second virial data for Kr, but more likely is due to a lack of flexibility in the original XC potential model. Two modifications of the original XC potentials are considered and these lead to optimum Kr-Kr interaction energies. Three XC potentials and two HFD-B type potentials are compared with respect to their ability to predict the second virial coefficient and transport properties of dilute Kr gas, the Kr-Kr differential and total scattering cross sections, the spectroscopic properties of the dimer, and the repulsive wall of the potential as determined by high energy beam scattering experiments. One of the HFD-B potentials is a modification of the original HFD-B potential for Kr-Kr, used herein as a standard reference potential, leading to a repulsive wall in agreement with experiment. The recommended potentials of this paper are apparently the most reliable to date for the Kr-Kr pair potential.