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OD、OT、DT分子基态的结构和解析势能函数
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O56[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,新乡453007, [2]新乡学院信息工程学院,新乡453007
  • 相关基金：国家自然科学基金（10574039）;河南省自然科学基金（0511010600）
作者： 耿振铎[1], 王玉平[2]
关键词： ABINITIO, 基态, 势能函数, ab initio, ground state, potential energy function
中文摘要：

本文采用密度泛函方法（B3LYP）和组态相关方法（QCISD（T））优化计算了OD、OT、DT分子基态（X^2∏）的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OD、OT、DT分子基态（X^2∏）的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数（Be,αe,ωe和ωeχe）,计算结果与实验数据符合得相当好.

英文摘要：

In this paper, the equilibrium geometries, harmonic frequencies and dissociation energies of the ground states of OD,OT,DT are calculated using density function theory and quadratic CI method including single and double substitutions （QCISD）. Dissociation limits of the electronic ground states of OD,OT,DT are induced by using the principles of resolution, direct product and reduction of group representation and reversibility for the microscopic press. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （ αe,ωeandωeχe ） of each state is calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with the experimental data.

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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