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Polarized Molecular Orbital Model Chemistry. II. The PMO Method
We present a new semiempirical molecular orbital method based on neglect of diatomic differential overlap. This method differs from previous NDDO-based methods in that we include p orbitals on hydrogen atoms to provide a more realistic modeling of polarizability. As in AM1-D and PM3-D, we also inclu...
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| Auteurs principaux: | , , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2011
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3560573/ https://ncbi.nlm.nih.gov/pubmed/23378824 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100638g |
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