Characterization of the Temporary Anion States on Perfluoroalkanes via Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory
| العنوان: | Characterization of the Temporary Anion States on Perfluoroalkanes via Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory |
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| المؤلفون: | Chia-Hau Huang, Chi-Wei Chen, Hsiu-Yao Cheng |
| المصدر: | The Journal of Physical Chemistry A. 116:3224-3236 |
| بيانات النشر: | American Chemical Society (ACS), 2012. |
| سنة النشر: | 2012 |
| مصطلحات موضوعية: | Atomic orbital, Koopmans' theorem, Chemistry, Yield (chemistry), Density functional theory, Physical and Theoretical Chemistry, Atomic physics, Resonance (particle physics), Scale parameter, Eigenvalues and eigenvectors, Ion |
| الوصف: | The stabilized Koopmans' theorem (SKT) in long-range corrected density functional theory is used to characterize the temporary anion states of perfluoro-n-alkanes (n-PFAs) from C(2) to C(5), and perfluorocycloalkanes (c-PFAs) from C(3) to C(4). In this approach, stabilization is accomplished by varying the exponents of appropriate diffuse functions. The energies of temporary anion states are then identified by investigating the relationship between the resultant eigenvalues and scale parameter. The characteristics of resonance orbitals are also examined. For the lowest unfilled orbitals of perfluoroalkanes, results indicate that they are mainly from the π-bonding interactions between all neighboring C atoms. In addition, their energies decrease as the sizes of the perfluoroalkanes increase. Moreover, the energies of the c-C(3)F(6)/c-C(4)F(8) are lower than those of the corresponding n-C(3)F(8)/n-C(4)F(10). When compared with experimental data, our SKT calculations can yield conformable results. Thus, this SKT approach can provide more information on the resonance states of perfluoroalkanes. |
| تدمد: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp211634w |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43ea5dd29bcb4cec246f4b2880471f39 https://doi.org/10.1021/jp211634w |
| رقم الانضمام: | edsair.doi.dedup.....43ea5dd29bcb4cec246f4b2880471f39 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15205215 10895639 |
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| DOI: | 10.1021/jp211634w |