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BH分子势能函数研究
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O561[理学—原子与分子物理;理学—物理] O641[理学—物理化学;理学—化学]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065, [2]河南师范大学物理与信息工程学院,新乡453007, [3]洛阳师范学院物理系,洛阳471022
  • 相关基金：国家自然科学基金（10574039）;河南师范大学青年科学基金（2005004）
作者： 朱遵略[1,2], 马恒[2], 孙金锋[2,3]
关键词： 激发态, 势能函数, SAC/SAC-CI, BH, Excited state, potential curve, SAC/SAC-CI,BH
中文摘要：

应用SAC（Symmetry Adapted Cluster）/SAC-CI（Configuration Interaction）方法，采用cc-pVDZ基组，分别对BH分子x^1∑^＋、B^1∑^＋和C′^1△电子态进行了单点扫描计算．在此基础上，拟合得到了基态和C′^1△态的Murrell-Sorbie函数形式的解析势能函数，同时也计算了这两个电子态的光谱项常数和力常数。并与实验和其它理论结果进行了比较．最后也对具有双极小值的B^1∑^＋态势能函数进行了简单研究，给出了一些有用的量化信息．

英文摘要：

The SAC（Symmetry Adapted Cluster）/SAC-CI （Configuration Interaction） method was applied to scan the potential curves for X^1∑^＋ ,B^1∑^＋ and C′^1A states with cc-pVDZ basis set. Then the scanned results were fitted to Murrell-Sorbie function and the spectroscopy constants and force constants for ground state and C′^1A state were also calculated, respectively. The double minimum potential curve for the B^1∑^＋ state was simply studied and some quantitative information about the potential curve was given in this paper.

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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