Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics
Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics
复制标题
计算天体物理学相关化学反应势垒高度的密度泛函性能
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
M. Grüning
中科院分区：
文献类型：
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作者：
S. Andersson;M. Grüning
39个不同的LDA，GGA，元GGA，和混合密度泛函的性能进行了评估，计算正向和反向势垒高度的10个气相反应，涉及氢。这些反应都与天体化学有关。特别关注的是把DFT的适用性计算相应的表面氢化反应的速率是相关的冰涂层星际颗粒的化学。一般的趋势，在涉及H原子，H2和OH的反应的密度泛函的性能进行了讨论。OH+CO反应被证明是DFT的一个非常有问题的情况下。最好的整体性能被发现的混合密度泛函，如MPW 1 K，B 97 -1，B 97 -2，和B1 B 95。对于几个反应，HCTH GGA泛函和VS 98和OLAP 3 meta-GGA泛函也给出了几乎与杂化泛函一样好的结果。
The performance of 39 different LDA, GGA, meta-GGA, and hybrid density functionals has been evaluated, for calculating forward and reverse barrier heights of 10 gas-phase reactions involving hydrogen. The reactions are all relevant to astrochemistry. Special focus is put on the applicability of DFT for calculating the rates of corresponding surface hydrogenation reactions that are relevant to the chemistry of ice-coated interstellar grains. General trends in the performance of the density functionals for reactions involving H atoms, H2, and OH are discussed. The OH+CO reaction is shown to be a very problematic case for DFT. The best overall performance is found for the hybrid density functionals, such as MPW1K, B97-1, B97-2, and B1B95. For several reactions, the HCTH GGA functionals and the VS98 and OLAP3 meta-GGA functionals also give results that are almost as good as those of the hybrid functionals.