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基于Ne—HBr从头算CCSD（T）势的散射截面
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O561.5[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]安庆师范学院物理与电气工程学院,安庆246011, [2]安徽大学物理与材料科学学院,合肥230039
  • 相关基金：国家自然科学基金（10676025）;安庆师范学院学科建设基金（044-k6016000007）
作者： 张杰[1], 余春日[1]
关键词： Huxley势, 微分截面, 密耦方法, Ne-HCl复合物, Huxley potential, differential cross sections, close-coupling method, Ne-HCl complex
中文摘要：

使用Huxley解析势能函数拟合在CCSD（T）／aug-cc-pV5Z-33211理论水平下精确计算的相互作用能数据，得到了Ne-HCl复合物的相互作用势．在此基础上，我们首次完成了入射能量分别为40，60，75和100meV时，Ne-HCl碰撞微分散射截面的密耦计算，并获得了总微分截面、弹性微分截面和转动激发微分截面随散射角变化的趋势．我们希望计算结果能对Ne-HCl散射的实验和理论研究提供参考信息．

英文摘要：

An interaction potential of the Ne-HCl van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation con- sistent polarized valence quintuple zeta basis set extended with a set of 3s3p2d1f1g mid-bond functions [ CCSD （T）/aug-cc-pVSZ-33211 ]. The close coupling calculation of differential scattering cross sections for collision of Ne with HCl is first performed by employing the fitted interacting potential. The calculation is performed separately at the incident energies： 40,60,75 and 100 meV. The tendency of the total, elastic and rotational excitation differential cross sections varying with scattering angle 0 is obtained. We hope that the computed results can provide reference information for the scattering experiments and theoretical study of Ne with HCl.

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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084