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Gauge theory and chemical structure.

James Mattingly1

  • 1Philosophy Department, Georgetown University, Washington, DC 20057, USA. jmm67@georgetown.edu

Annals of the New York Academy of Sciences
|June 11, 2003
PubMed
Summary

This study redefines chemical structure using quantum mechanics, proposing it as a gauge field. This framework grants causal potency to chemical structure, enhancing its explanatory power in chemistry.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Physics

Background:

  • Richard Bader's "Atoms in Molecules" defines chemical structure via electronic charge density.
  • The concept of "charge density" is critically examined and redefined as the expectation value of charge.
  • Existing definitions limit the explanatory power of chemical structure due to limitations in field interactions.

Purpose of the Study:

  • To critically evaluate the concept of electronic charge density in defining chemical structure.
  • To propose an alternative framework for understanding chemical structure using gauge theory.
  • To re-establish the causal efficacy of chemical structure in theoretical chemistry.

Main Methods:

  • Critical analysis of Bader's "Atoms in Molecules" framework.
  • Application of gauge theory concepts to chemical structure.
  • Analogy with electrodynamics and vector potentials to illustrate causal potency.

Main Results:

  • Electronic charge density is better represented as the expectation value of charge.
  • Chemical structure can be conceptualized as a gauge field, analogous to potentials in physics.
  • This gauge field perspective imbues chemical structure with causal potency.

Conclusions:

  • Redefining chemical structure as a gauge field enhances its explanatory power.
  • Gauge theory provides a robust framework for understanding the causal efficacy of chemical structure.
  • This approach bridges theoretical physics and chemistry, expanding the application of gauge theory.

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