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KH（KD）分子基态（X^1Σ^＋）的结构与势能函数研究
  • ISSN号：0567-7351
  • 期刊名称：《化学学报》
  • 时间：0
  • 分类：O561.5[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]长江大学物理科学与技术学院,荆州434023, [2]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（Nos.10676025 10574096）资助项目
作者： 赵俊[1], 徐大海[1], 程新路[2], 杨向东[2], 朱正和[2]
关键词： KH(KD)分子基态, 分子结构, 势能函数, 光谱常数, KH （KD） molecules ground state, molecular structure, potential function, spectral constant
中文摘要：

利用群论及原子分子反应静力学的有关原理,推导了KH（KD）分子基态X^1Σ^＋的电子态和合理的离解极限.采用Gaussian03程序包中的多种方法和基组,对KH（KD）分子基态X1Σ＋的平衡结构和谐振频率进行了优化计算.通过比较计算结果,发现B3LYP为最优方法,6-311g（3df,3pd）为最佳基组.运用优选出的方法和基组对KH（KD）分子基态进行了单点势能扫描,然后分别采用Murrell-Sorbie函数及修正的Murrell-Sorbie＋c6函数进行了非线性最小二乘拟合,得到了KH（KD）分子基态的势能函数和相应的光谱常数.计算结果表明,利用修正的Murrell-Sorbie＋c6函数计算所得的光谱常数与实验数据吻合得更好.

英文摘要：

The equilibrium geometries of the ground electronic states X^1Σ^＋ and the dissociation limit of KH （KD） molecule have been correctly determined based on group theory and atomic and molecular reaction statics. The energy, equilibrium geometry and harmonic frequency of the ground electronic state of KH （KD） have been calculated using several methods in conjunction with different basis sets. Comparing the computational results, the conclusion was obtained that B3LYP/6-311g （3df, 3pd） is the most suitable for the energy calculation of KH （KD） molecule. The whole potential curves for the ground electronic state were further scanned using the above method, the potential energy functions and relevant spectroscopic constants of this state were then obtained by least square fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie＋c6 function, respectively. The present results showed that the calculated results based on the modified Murrell-Sorbie＋c6 function were in good agreement with the experimental values.

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期刊信息
  • 《化学学报》
  • 北大核心期刊（2014版）
  • 主管单位:中国科学院
  • 主办单位:中国化学会 中国科学院上海有机化学研究所
  • 主编：周其林
  • 地址：上海市零陵路345号
  • 邮编：200032
  • 邮箱：hxxb@sioc.ac.cn
  • 电话：021-54925085
  • 国际标准刊号：ISSN：0567-7351
  • 国内统一刊号：ISSN：31-1320/O6
  • 邮发代号:4-209
  • 获奖情况:
  • 首届国家期刊奖,第二届国家期刊奖提名奖,中国期刊方阵“双高期刊”
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  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,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）,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:28694