Foundations of Chemistry

, Volume 15, Issue 3, pp 303–309 | Cite as

The atom in a molecule as a mereological construct in chemistry



In this paper I discuss some consequences and manifestations of a mereology of structured wholes in chemistry, with particular reference to the concept of atoms in molecules.


Atoms in molecules Mereology Process structural realism Quantum statistics 


  1. Ayers, P.W.: Information theory, the shape function, and the Hirshfeld atom. Theor. Chem. Acc. 115, 370–378 (2006)CrossRefGoogle Scholar
  2. Bader, R.F.W., Becker, P.: Transferability of atomic properties and the theorem of Hohenberg and Kohn. Chem. Phys. Lett. 148(5), 452–458 (1988)CrossRefGoogle Scholar
  3. Bader, R.F.W.: Atoms in Molecules: A Quantum Theory. Oxford University Press, Oxford (1990)Google Scholar
  4. Bader, R.F.W.: Bond paths are not chemical bonds. J. Phys. Chem. A 113, 10391–10396 (2009)CrossRefGoogle Scholar
  5. Bader, R.F.W., Matta, C.F.: Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems. Found. Chem. (2012). doi:10.1007/s10698-012-9153-1 Google Scholar
  6. Balanarayan, P., Gadre, S.R.: Atoms-in-molecules in momentum space: a Hirshfeld partitioning of electron momentum densities. J. Chem. Phys. 124, 204113 (2006)CrossRefGoogle Scholar
  7. Bultinck, P., Ayers, P.W., Fias, S., Tiels, K., Van Alsenoy, C.: Uniqueness and basis set dependence of iterative Hirshfeld charges. Chem. Phys. Lett. 444, 205–208 (2007)CrossRefGoogle Scholar
  8. Davidson, E.R., Chakravorty, S.: A test of the Hirshfeld definition of atomic charges and moments. Theor. Chim. Acta 83, 319–330 (1992)CrossRefGoogle Scholar
  9. Earley, J.E.: Ontologically significant aggregation: process structural realism (PSR). In: Weber, M. (ed.) The handbook of Whiteheadian process thought, vol. 2, pp. 179–191. Ontos Verlag, Frankfurt (2008a)Google Scholar
  10. Earley, J.E.: Process structural realism, instance ontology and societal order. In: Riffert, F., Sander, H.-J. (eds.) Whitehead’s Process Philosophy: System and Adventure in Interdisciplinary Research. Discovering New Pathways, pp. 190–211. lber, Berlin (2008b)Google Scholar
  11. Earley, J.E.: How philosophy of mind needs philosophy of chemistry, HYLE. Int. J. Phil. Chem. 14, 1–26 (2008c)Google Scholar
  12. Hirshfeld, F.L.: Bonded-atom fragments for describing molecular charge densities. Theor. Chim. Acta 44, 129 (1977)CrossRefGoogle Scholar
  13. Nalewajski, R.F., Parr, R.G.: Information theory, atoms in molecules, and molecular similarity. Proc. Natl. Acad. Sci. 97, 8879–8882 (2000)CrossRefGoogle Scholar
  14. Parr, R.G., Ayers, P.W., Nalewajski, R.F.: What is an atom in a molecule? J. Phys. Chem. A 109, 3957 (2005)CrossRefGoogle Scholar
  15. Riess, J., Münch, W.: The theorem of Hohenberg and Kohn for subdomains of a quantum system. Theor. Chim. Acta 58, 295–300 (1980)CrossRefGoogle Scholar
  16. Schwinger, J.: The theory of quantized fields. I. Phys. Rev. 82, 914 (1951)CrossRefGoogle Scholar
  17. Simons, P.: Parts: A Study in Ontology. Oxford University Press, Oxford (1987)Google Scholar
  18. Whitehead, A.N.: Group sequential clinical trials with triangular continuation regions. In: Griffin, D., Sherburne, D.W. (eds.) Process and reality. The Free Press, New York (1978)Google Scholar

Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.Department of ChemistryShiv Nadar UniversityDadriIndia

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