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自由基CH和CH2的基态结构与势能函数
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：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,新乡453007
  • 相关基金：国家自然科学基金（10574039）
作者： 孙金锋[1], 王爱华[1], 施德恒[1], 朱遵略[1]
关键词： CH2, CH, MURRELL-SORBIE函数, 多体项展式理论, 解析势能函数, CH2,CH,Murrell-Sorbie function,many-body expansion theory,potential energy function
中文摘要：

选用CCSD（T）/Aug-cc-PV5Z方法,对CH分子基态的平衡几何进行了优化计算,得到了对应的计算结果.运用含微扰的二次组态相关方法,选用CC-PV5Z基组对CH2分子的基态平衡几何进行了优化计算,得到的结果是：该分子的基态结构为C2v构型,电子态为X^3B1,平衡核间距RCH=0 .10769 nm,键角∠HCH=133 .707°,离解能De=5 .3277 eV,基态振动频率ν1（ a1）=1094 .24 cm^-1,ν2（ a1）=3144 .91 cm^-1,ν3（ b2）=3373 .63 cm^-1.采用多体项展式理论推导了CH2分子基态的解析势能函数,其等值势能图准确再现了CH2分子的结构特征及其势阱深度与位置.在分析讨论势能面的静态特征时,得到了CH＋H→CH2反应中存在的两个对称鞍点,其活化能为0 .13124 kJ/mol .

英文摘要：

Employing the CCSD（T） method and the correlation-consistent valence quintuple zeta basis set,Aug-cc-PV5Z,we calculate the ground-state interaction potential of CH.The ground-state interaction potential of CH2 is calculated using the QCISD（T） method and the correlation-consistent valence polarized quintuple zeta basis set,CC-PV5Z.The results show that the ground state of CH2 radical has C2v symmetry.The equilibrium parameters and the harmonic frequencies are of RCH=0.10769 nm,∠HCH=133.707°,De=5.3277 eV,ν1（a1）=1094.24 cm^-1,ν2（a1）= 3144.91 cm^-1 and ν3（b2）=3373.63 cm^-1,respectively.The potential energy function of CH2 is derived from the many-body expansion theory.The potential energy function of CH2 radical describes correctly the configuration and the ground-state dissociation energy.Based on the potential energy function,molecular reaction kinetics of CH＋H→CH2 is discussed briefly.

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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