对具有催化活性的镍铁氢化酶模型进行的高水平从头算和密度泛函理论计算。
High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases.
作者信息
Jayapal Prabha, Robinson David, Sundararajan Mahesh, Hillier Ian H, McDouall Joseph J W
机构信息
School of Chemistry, University of Manchester, Manchester, UK M13 9PL.
出版信息
Phys Chem Chem Phys. 2008 Apr 7;10(13):1734-8. doi: 10.1039/b719980e. Epub 2008 Feb 15.
DOI:10.1039/b719980e
PMID:18350177
Abstract
Multi-reference Møller-Plesset calculations of a model of the Ni-SI state of nickel-iron hydrogenase predict a singlet rather than a triplet state for this species, and show that it is better described with a BP86 rather than a B3LYP functional.
摘要
对镍铁氢化酶的Ni-SI状态模型进行的多参考莫勒-普莱塞特计算预测，该物种为单重态而非三重态，并表明用BP86泛函而非B3LYP泛函能更好地描述它。
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