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Application of the PM6 method to modeling the solid state.

Stewart JJ - J Mol Model (2008)

Bottom Line: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated.Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids.The origin of these errors was investigated, and a strategy for improving the method proposed.

View Article: PubMed Central - PubMed

Affiliation: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. MrMOPAC@OpenMOPAC.net

ABSTRACT
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

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Unit cell of rutile (TiO2). Crossed-eyes stereo view
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Fig10: Unit cell of rutile (TiO2). Crossed-eyes stereo view

Mentions: TiO2 Within each of the polymorphs of titanium dioxide, all the titanium atoms are in the same approximately octahedral environment, surrounded by six oxygen atoms. This is illustrated in Fig. 10 for rutile, the commonest polymorph. The structures of all three polymorphs were qualitatively reproduced by PM6, but the Ti–O bond-length was over-estimated by 5%, as shown in Table 10 for rutile, resulting in the predicted density being too low by about 16%.Fig. 10


Application of the PM6 method to modeling the solid state.

Stewart JJ - J Mol Model (2008)

Unit cell of rutile (TiO2). Crossed-eyes stereo view
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC2386531&req=5

Fig10: Unit cell of rutile (TiO2). Crossed-eyes stereo view
Mentions: TiO2 Within each of the polymorphs of titanium dioxide, all the titanium atoms are in the same approximately octahedral environment, surrounded by six oxygen atoms. This is illustrated in Fig. 10 for rutile, the commonest polymorph. The structures of all three polymorphs were qualitatively reproduced by PM6, but the Ti–O bond-length was over-estimated by 5%, as shown in Table 10 for rutile, resulting in the predicted density being too low by about 16%.Fig. 10

Bottom Line: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated.Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids.The origin of these errors was investigated, and a strategy for improving the method proposed.

View Article: PubMed Central - PubMed

Affiliation: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. MrMOPAC@OpenMOPAC.net

ABSTRACT
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

Show MeSH
Related in: MedlinePlus