AM1* parameters for aluminum, silicon, titanium and zirconium
AM1* parameters for aluminum, silicon, titanium and zirconium
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DOI：
10.1007/s00894-005-0236-y
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发表时间：
2005-08
影响因子：
2.2
通讯作者：
P. Winget;T. Clark
中科院分区：
文献类型：
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作者：
P. Winget;T. Clark
我们的扩展的AM 1半经验分子轨道技术，AM 1 *，已被参数化的元素Al，Si，Ti和Zr。所有四种金属的基组都包含一组d-轨道。因此，AM 1 * 参数现在可用于H、C、N、O和F（其使用原始AM 1参数）、Al、Si、P、S、Cl、Ti、Mo和Zr。特别注意正确地再现均裂和异裂键离解能。这样的键能数据有助于避免偏心率参数化所造成的不准确的实验生成热。讨论了新参数化单元AM 1 * 的性能和典型误差。一般来说，新方法的性能不如已建立的技术的生成热，但相当好的反应热。
Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Al, Si, Ti and Zr. The basis sets for all four metals contain a set ofd-orbitals. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Mo and Zr. Special attention was paid to reproducing homolytic and heterolytic bond-dissociation energies correctly. Such bond-energy data help to avoid eccentricities in the parameterization caused by inaccurate experimental heats of formation. The performance and typical errors of AM1* for the newly parameterized elements are discussed. Generally, the new method performs less well than established techniques for heats of formation but considerably better for the heats of reaction.