| 从头算和RRKM理论研究O（1D）+trans-CH2FCH2F反应 |
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| 引用本文： | 宋崇富,田志美,柴兰兰.从头算和RRKM理论研究O（1D）+trans-CH2FCH2F反应[J].贵州大学学报(自然科学版),2012,29(3):9-12,18. |
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| 作者姓名： | 宋崇富 田志美 柴兰兰 |
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| 作者单位： | 1. 阜阳师范学院化学化工学院,安徽阜阳236041;浙江大学生命科学学院,浙江杭州310058
2. 阜阳师范学院化学化工学院,安徽阜阳,236041 |
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| 基金项目： | 国家自然科学基金，安徽省高等学校省级自然科学研究项目，分析化学重点学科 |
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| 摘 要： | 运用MP2/6-311G(d,p)方法优化得到了O(1D)+trans-CH2FCH2F反应势能面上稳定点的优化几何构型和振动频率。精算的能量是在QCISD(T)/6-311++G(d,p)水平上得到的。RRKM(Rice-Ramsperger-Kassel-Marcus)理论用来计算碰撞能在0-350 kcal/mol范围内通过中间体的微正则速率常数。计算得出,当碰撞能低于140 kcal/mol时标题反应的主要产物是HF和CH2F;碰撞能在140-350 kcal/mol时反应的主要产物是HF,CH2F和OH.在整个碰撞能范围内,HF和CH2F是主要产物。
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| 关 键 词： | O(1D)+trans-CH2FCH2F MP2/6-311G(d p) 微正则速率常数 RRKM理论 |
Ab Initio and RRKM Study on O(1 D)+ trans-CH2 FCH2 F Reaction |
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| SONG Chong-fu
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TIAN Zhi-mei
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CHAI Lan-lan.Ab Initio and RRKM Study on O(1 D)+ trans-CH2 FCH2 F Reaction[J].Journal of Guizhou University(Natural Science),2012,29(3):9-12,18. |
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| Authors: | SONG Chong-fu TIAN Zhi-mei CHAI Lan-lan |
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| Institution: | 1 (1.College of Chemistry and Chemical Engineering,Fuyang Teachers College,Fuyang 236041,China; 2.College of Life Sciences,Zhejiang University,Hangzhou 310058,China) |
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| Abstract: | Optimized geometries,vibrational frequencies of the stationary points on the potential energy surface of O（1D） ＋ trans-CH2FCH2F reaction were obtained by MP2/6-311G（d,p） method.The refined energies were calculated at the QCISD（T）/6-311＋＋G（d,p） level of theory.RRKM（Rice-Ramsperger-Kassel-Marcus） theory was used to calculate the microcanonical rate constants at the collisional energies of 0-350 kcal/mol.According to the calculated results,the main products of the title reaction are HF and CH2F when the collisional energy is smaller than 140 kcal/mol.HF,CH2F and OH are the main products of the title reaction when the collisional energy is in the range of 140-350 kcal/mol.HF and CH2F are the main products in the whole range of the collisional energy. |
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| Keywords: | microcanonical rate constant RRKM O（^1D）＋trans-CH2FCH2F MP2/6-311G（d p） |
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