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Emergent Scalar and Vector Fields in Quantum Chemical Topology

  • A. Martín PendásEmail author
  • E. Francisco
  • A. Gallo Bueno
  • J. M. Guevara Vela
  • A. Costales
Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 22)

Abstract

Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest.

Keywords

Molecular Electrostatic Potential Electron Localization Function Kinetic Energy Density Pair Density Order Density 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

The authors acknowledge the financial support from the Spanish MICINN, Project CTQ2012-31174. AGB also acknowledges FICYT for a Ph.D. grant (BP 11-127).

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • A. Martín Pendás
    • 1
    Email author
  • E. Francisco
    • 1
  • A. Gallo Bueno
    • 1
  • J. M. Guevara Vela
    • 1
  • A. Costales
    • 1
  1. 1.University of OviedoOviedoSpain

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