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LiH分子基态的分析势能函数与光谱常数
  • 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]信阳师范学院物理电子工程学院,河南信阳464000, [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（10574039）; 河南省高校创新人才培养工程项目（2008HASTIT008）; 河南省教育厅自然科学基金（2006140008）
作者： 熊宝库[1], 李炳中[1,2], 陈东[1], 余本海[1], 施德恒[1,2]
关键词： 基态, 分子结构与势能函数, LIH, MURRELL-SORBIE函数, ground state, molecular structure and potential function, LiH, Murrell-Sorbie function
中文摘要：

利用原子分子反应静力学的有关原理,推导出了LiH分子的合理离解极限;采用CCSD（T）理论方法,在cc-PVQZ基组下,对Li H分子基态的平衡结构、离解能和谐振频率进行了优化计算,并利用CCSD（T）/cc-PVQZ对Li H分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算与X^1∑^＋态相应的光谱常数（βe、αe、ωe和ωeχe）,其结果与实验符合得较好.

英文摘要：

The possible electronic states and their reasonable dissociation limits for LiH are determined based on the atomic and molecular reaction statics.The energy,equilibrium geometry and harmonic frequency of the ground state X^1∑^＋ have been calculated.Using CCSD（T） theory at the basis set of cc-PVQZ,the whole potential curve for the ground state and scanned using CCSD（T）/cc-PVQZ,then have a least square fitted to Murrell-Sorbie function,and last spectroscopy Constants（Be,αe,ωe,and） are calculated.which are in good agreement with the 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