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^14NH自由基基态与第一激发单重态的结构与势能函数
  • ISSN号：1000-2367
  • 期刊名称：《河南师范大学学报：自然科学版》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]河南师范大学物理与信息工程学院,河南新乡453007, [2]新乡师范高等专科学校物理系,河南新乡453000
  • 相关基金：国家自然科学基金项目（10574039）;河南省高校杰出科研人才创新工程（2006KYCX002）;河南省教育厅自然科学研究项目（200510476004）
作者： 蒋利娟[1,2], 侯振雨[1], 刘玉芳[1], 孙金锋[1]
关键词： 离解极限, 基态, 激发态, MURRELL-SORBIE函数, dissociation limits , ground state, excited state , Murrell-Sorbie function
中文摘要：

使用QCISD（T）／6-311＋＋G（3df，2pd）和SAC-CI／D95（d）方法分别对^14NH自由基的基态与第一激发单重态进行几何优化和离解能的计算，并进行了单点能扫描，同时用正规方程组拟合Murrell-Sorbie函数．利用得到的势能函数计算了与基态、第一激发单重态相对应的力常数（f2,f3,f4）和光谱数据（ωe，Be，αe，ωeχe），结果与实验数据符合的很好．

英文摘要：

The equilibrium geometry and dissociation energy of the ground state and the first excited singlet state of ^14NH radical are calculated using QCISD（T）/6-311＋＋G（3df,2pd） and SAC-CI/D95（d） method respectively, and the point energies are further scanned. Then these points are fitted to Murrell-Sorbie function by the least squares fitting technique, and last the force constants （f2 ,f3 ,f4 ） and the spectroscopy constants （ωe,Be,αe,ωeχe） are calculated, which are in good agreement with the other theoretic and experimental data.

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期刊信息
  • 《河南师范大学学报：自然科学版》
  • 北大核心期刊（2011版）
  • 主管单位:河南师范大学
  • 主办单位:河南师范大学
  • 主编：王记录
  • 地址：河南省新乡市建设东路46号
  • 邮编：453007
  • 邮箱：
  • 电话：0373-3329394 3329272
  • 国际标准刊号：ISSN：1000-2367
  • 国内统一刊号：ISSN：41-1109/N
  • 邮发代号:36-55
  • 获奖情况:
  • 国家新闻出版局、国家科委优秀学报奖,河南省科委、河南省教委优秀学报
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,美国数学评论（网络版）,英国农业与生物科学研究中心文摘,德国数学文摘,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（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）
  • 被引量:7535