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He-Li_2碰撞体系分波截面的密耦计算 被引量：1

Close-coupling calculation of the partial cross sections for He-Li_2 collision system
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摘要 使用量子化学从头计算方法,在CCSD(T)/aug-cc-pVQZ+bf(3 s3p2d1 f1g)水平下,计算了He-L i2碰撞体系的相互作用势,并用Murrell-Sorb ie函数拟合得到相互作用势解析式。然后,用密耦近似方法计算了低入射能量从1m eV至22m eV时,He原子与基态L i2分子碰撞的分波截面及碰撞参数。计算结果表明:He-L i2碰撞体系主要是由相互作用势的排斥作用所产生的散射现象。 The interaction potential of He-Li2 collision system has been studied by means of ab initio method at the CCSD（T）/aug-cc-pVQZ ＋ bf（3s3p2dlfl g） calculational level of theory and its analytic formula is obtained by using Murrell-Sorbie potential function fitting. Further, by using close-coupling approximation method, the partial cross sections and the impact parameters of the collision between He atom and the ground-state Li2 molecule have been calculated in the low-lying incident energy range from 1 meV to 22meV. The result suggests that the pulsive effect of the interaction potential in He-Li2 scattering phenomenon is mostly caused by the resystem.
作者 汪荣凯 张金生
机构地区 贵州师范大学化学与材料科学学院
出处 《贵州师范大学学报（自然科学版）》 CAS 2011年第2期99-103,共5页 Journal of Guizhou Normal University：Natural Sciences
基金 贵州省科技厅与贵州师范大学联合基金(批准号:黔科合J字LKS[2009]01号)
关键词 He—Li2 复合物 相互作用势 密耦近似 散射截面 分波截面 He-Li2 complex interaction potential close coupling approximation scattering cross sec-tion partial cross section
分类号 O64 [理学—物理化学]
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参考文献12

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二级参考文献23

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贵州师范大学学报（自然科学版）
2011年 第2期

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