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CF和CF2分子的结构与势能函数
  • 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
  • 相关基金：国家自然科学基金（10574039）;教育部科学技术研究重点项目（206084）;河南省创新型科技人才队伍建设工程（084100510011）;河南省高等学校杰出科研人才创新工程（2006KYCX002）
作者： 肖夏杰[1], 韩晓琴[1], 刘玉芳[1]
关键词： CF, CF2, 分子结构, 势能函数, CF, CF2 , molecular structure, analytical potential energy function
中文摘要：

应用密度泛函B3LYP方法，采用6—311＋＋G（3df，3pd）基组对CF（X^2Ⅱ）进行了理论计算，得到了它的微观几何结构，力学性质和光谱性质，结果表明：CF的平衡核间距为0．12721nm，基态的理解能为5．793 eV，谐振频率为1299．95cm^-1，与实验值符合得非常好，并得到了它的Murrell-Sorbie势能函数．应用密度泛函B3P86／6—311＋＋G（df，pd），优化出CF。（X^1A1）分子稳定构型为C2v，其平衡核间距为Re=0．12974nm，＜FCF=104．64°，同时计算出了离解能、力常数及谐振频率．在此计算基础上，应用多体展式理论方法，导出了基态CF2分子的解析势能函数，该势能面准确反映了CF2（X^1A1）分子的结构特征和能量变化．

英文摘要：

Equilibrium geometry, force property and spectroscopy property of CF（X^2 Ⅱ） molecule have been calculated using the B3LYP method with the basis set 6-311d-q-G（3df, 3pd） . The equilibrium nuclear distance, dissociation energy and harmonic frequency are 0. 127 21 nm, 5. 793 eV and 1. 299 95 cm^-1 ,which are in good agreement with experimental value . Meanwhile the Murrell-Sorbie potential function of CF（X^2 Ⅱ） molecule is obtained. Using the B3P86 method with the basis set 6-311 ＋＋G（df, pd）, the present work has optimized the equilibrium geometry for the ground state X^1 A1 of CF2, which is C2v F-C-F ,whose angle, equilibrium nuclear distance, are 104.64°, 0. 129 74 nm and dissociation energy respectively , and its harmonic frequencies , force constants have been calculated. Analytical potential energy function for the ground state X^1A1 of CF2, has been derived using many-body expansion method . The structure and energy of CF2 can correctly reappear on the potential surface.

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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