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Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle
Continuing our recent endeavor, we systematically investigate in this work the origin of internal rotational barriers for small molecules using the new energy partition scheme proposed recently by one of the authors [S. B. Liu, J. Chem. Phys. 126, 244103 (2007)], where the total electronic energy is...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2008
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736579/ https://ncbi.nlm.nih.gov/pubmed/19044862 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2976767 |
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