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Ne-HF体系的相互作用势及散射截面的密耦计算
  • ISSN号：1000-3290
  • 期刊名称：物理学报
  • 时间：0
  • 页码：361-365
  • 语言：中文
  • 分类：O571.418[理学—粒子物理与原子核物理;理学—物理] 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246133, [2]贵州师范大学理学院,贵阳550001, [3]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（批准号：10676025）和高等学校博士学科点专项科研基金（批准号：20050610010）资助的课题
  • 相关项目：高温高压下炸药RDX和HMX初始反应动力学过程研究
作者： 申传胜|余春日|程新路|杨向东|宋晓书|
关键词： 相互作用势, 散射截面, 密耦计算, Ne-HF体系, interaction potential, scattering cross section, close-coupling calculation, Ne-HF system
中文摘要：

利用非线性最小二乘法拟合在CCSD（T）/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HF体系相互作用势的解析表达式.基于拟合的CCSD（T）势,通过密耦计算得到了入射能量分别为60,75,100和150meV时,Ne-HF散射的微分截面和分波截面,详细讨论了散射截面随能量的变化趋势以及态-态激发截面对总非弹性散射截面的影响.

英文摘要：

An analytic expression of the intermolecular interaction potential of the ground state of the Ne-HF system is obtained by nonlinear least square method to fit the intermolecular interaction energies,which have been calculated for the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized quadruple zeta basis set CCSD （T）/aug-cc-pVQZ. Differential and partial cross sections for the Ne-HF scattering are obtained by means of converging close coupling calculations from the fitted ab initio CCSD （T） potential. The calculation is performed separately at the incident energies 60,75,100 and 150meV. The tendency of the scattering cross sections varying with incident energy and the influence of the state-to-state excitation cross sections on the total inelastic scattering cross section are discussed in detail.

同期刊论文项目
高温高压下炸药RDX和HMX初始反应动力学过程研究
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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876