Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations.
Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations.
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从头算计算得出的分布式高斯价键表面。
DOI：
10.1021/ct800477y
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发表时间：
2009
影响因子：
5.5
通讯作者：
H. Bernhard Schlegel
中科院分区：
文献类型：
--
作者：
J. L. Sonnenberg;Kim F. Wong;Gregory A. Voth;H. Bernhard Schlegel
综述了2-吡啶酮互变异构化反应的实验和计算结果。G3、G4、CBS-APNO和W1模型化学被用于在气相和水相中有或没有催化水分子的情况下为互变反应生成最先进的反应能。根据最近改进的经验价键公式，为这些反应生成了用于分子动力学模拟的反应、电子势能表面。文中还讨论了令人满意的拟合所需的分子力势的形式。
The experimental and computational results for the tautomerization reaction of 2-pyridone are reviewed. G3, G4, CBS-APNO, and W1 model chemistries are used to generate state-of-the-art reaction energetics for the tautomerization reaction with and without catalytic water molecules in both the gas and aqueous phases. Reactive, electronic potential energy surface surfaces for use in molecular dynamics simulations were generated for these reactions following a recently improved empirical valence bond formulation. The form of molecular mechanics potentials needed for a satisfactory fit is also discussed.