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A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio methods
Three major conformations of H(2)S-benzene dimer have been located with a variety of density functional theories (DFT) and second order Møller-Plesset perturbation (MP2). In line with an experiment, MP2 results indicate that the tilted C(s)-symmetry structure is a stable dimer, yet a C(2v)-symmetry...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2007
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2975466/ https://ncbi.nlm.nih.gov/pubmed/21072139 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2007.05.026 |
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