Shannon Entropies of Atomic Basins and Electron Correlation Effects
DOI:
https://doi.org/10.29356/jmcs.v52i1.1047Keywords:
shannon entropy, charge density, momentum density, electron correlation, AIM basinAbstract
Electron correlation effects on atomic basin populations of AIM theory and the resulting de/localization of the basin charge and momentum densities, as measured by local Shannon entropies and basin kinetic energies, are discussed for a series of ten- , fourteen- and eighteen-electron molecules. These results are related to the nature of the chemical environment. Correlation effects on global Shannon entropies and kinetic energies are also examined.
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References
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2. Collins D. M. Z. Naturforsch. 1993, 48a, 68-74; Ramírez, J. C.; Hernández-Pérez, J. M.; Sagar, R. P.; Esquivel, R. O.; Hô, M.; Smith Jr., V. H. Phys. Rev. A. 1998, 58, 3507-3515 and references therein.
3. Thakkar, A. J. Adv. Chem. Phys. 2003, 128, 303-352.
4. Kutzelnigg, W. Angew. Chem. Internat. Edit. 1973, 12, 546-562; Backsay, G. B.; Reimers, J. R.; Nordholm, S. J. Chem. Ed. 1997, 74, 1494-1502; Nordholm, S. J. Chem. Ed. 1988, 65, 581-584.
5. Bialynicki-Birula, I.; Mycielski, J. Commun. Math. Phys. 1975, 44, 129-132.
6. De Proft, F.; Ayers, P. W.; Sen, K. D.; Geerlings, P. J. Chem. Phys. 2004, 120, 9969-9973.
7. Hô, M.; Sagar, R. P.; Pérez-Jorda, J. M.; Smith Jr., V. H.; Esquivel, R. O. Chem. Phys. Lett. 1994, 219, 15-20.
8. Gadre, S. R. Rev. Mod. Quant. Chem. 2002, 1, 108-147.
9. Bader, R. F. W. Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
10. Hô, M.; Smith Jr. V. H.; Weaver, D. F.; Gatti, C.; Sagar, R. P.; Esquivel, R. O. J. Chem. Phys. 1998, 108, 5469-5475.
11. Hô, M.; Clark, J.; Smith, Jr. V. H.; Weaver, D. F.; Gatti, C.; Sagar, R. P.; Esquivel, R. O. J. Chem. Phys. 2000, 112, 7572-7580.
12. Gatti, C.; MacDougall, P. J.; Bader, R. F.W. J. Chem. Phys. 1988, 88, 3792-3804.
13. Frisch, M.J.; Trucks, G.W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Repogle, E. S.; Gomperts, R.; Andrés, J. L.; Raghavachari, K.; Binkley, J. S.; González, C.; Martín, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 98, Gaussian Inc., Pittsburgh, PA, 1998.
14. Herzberg, G. Molecular Spectra and Molecular Structure, Prentice-Hall, New York, 1996.
15. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York, 1986.
16. Obtained from Bader, R. F. W. Department of Chemistry, McMaster University, Hamilton, Ontario, Canada.
17. Hô, M.; Smith Jr., V. H.; Weaver, D. F.; Sagar, R. P.; Esquivel, R. O.; Yamamoto, S. J. Chem. Phys. 1998, 109, 10620-10627.
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2019-07-29
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