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BH分子高激发态的解析势能函数研究
  • ISSN号：1003-0972
  • 期刊名称：《信阳师范学院学报：自然科学版》
  • 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,四川成都610065, [2]河南师范大学物理与信息工程学院,河南新乡453007
  • 相关基金：国家自然科学基金资助项目（10574039）;河南师范大学青年科学基金资助（2005004）
作者： 朱遵略[1,2], 刘玉芳[2], 孙金锋[2]
关键词： BH分子, 势能函数, MURRELL-SORBIE函数, BH molecular： potential function, Murrell-Sorbie function
中文摘要：

应用SAC／SAC-CI（Symmetry Adapted Cluster／Symmetry Adapted Cluster-Configuration Interaction）方法。利用6-311G^＊＊基组对BH分子的X^1∑^＋和C^1。△电子态分别进行了单点扫描计算，并在此基础上利用最小二乘法数值拟合出了Murrell—Sorbie函数形式的解析势能函数,最后还推导出了BH分子的光谱常数和力常数．和实验结果相比较,该计算结果要好于其他理论结果．

英文摘要：

The energies for the electronic states X^1∑^＋ and C^1△ of BH molecular are scanned using SAC/SAC-CI （Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction） with the basis sets 6-311 G^＊＊ Then the scanned results are fitted to Murrell-Sorbie function. In the last,the spectroscopy constants and force constants are also calculated. These results are better than other theoretical results compared with the experimental ones.

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期刊信息
  • 《信阳师范学院学报：自然科学版》
  • 北大核心期刊（2011版）
  • 主管单位:信阳师范学院
  • 主办单位:信阳师范学院
  • 主编：刘彦明
  • 地址：河南省信阳市南湖路
  • 邮编：464000
  • 邮箱：xblk@xynu.edu.cn
  • 电话：0376-6393516
  • 国际标准刊号：ISSN：1003-0972
  • 国内统一刊号：ISSN：41-1107/N
  • 邮发代号:36-122
  • 获奖情况:
  • 河南省优秀科技期刊,河南省优秀学报
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,英国农业与生物科学研究中心文摘,波兰哥白尼索引,德国数学文摘,美国剑桥科学文摘,英国动物学记录,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）
  • 被引量:5214