Philosophical Perspectives in Quantum Chemistry (Synthese Library, 461)

Preface
Introduction
Contents
Contributors
Part I: Quantum Chemistry: History and Practices
	Chapter 1: Quantum Chemistry in Historical Perspective
		1.1 Introduction
		1.2 Before Quantum Chemistry
			1.2.1 The Static Electron
			1.2.2 The Dynamic Electron
			1.2.3 Towards a Reconciliation
		1.3 What Exactly Is Quantum Chemistry?
			1.3.1 The Appropriation of Physics into the Chemists´ Culture
			1.3.2 Dirac´s Claim as a Historical Prediction
			1.3.3 Parallel Trends in Disciplinary Development: The Role of Mathematics
		1.4 There Isn´t a Single Solution to Everything: Models, Predictions and Computational Quantum Chemistry
			1.4.1 Numerical Experiment and Predictive Capability
			1.4.2 Modeling Molecules
			1.4.3 Computer Simulations and Quantum Chemistry
		1.5 Concluding Remarks
		References
	Chapter 2: How Chemical Is Quantum Chemistry?
		2.1 Introduction
		2.2 Electronism - The Precursor
			2.2.1 From the Theoretical Entity to the Electricity Atom - The Electron
			2.2.2 The Octet and the Oxidation Number
		2.3 A New Mechanics in Chemistry
			2.3.1 The Beginnings
			2.3.2 Molecular Orbitals
			2.3.3 Pauling´s Ingenious Idea: Electronegativity
			2.3.4 Hans Primas - An Iconoclast?
			2.3.5 Further Limits of Quantum Chemistry
		2.4 Conclusions
		References
	Chapter 3: Interacting Practices: Quantum Chemistry and Organic Synthesis
		3.1 Two Visions of Science
		3.2 Classification in Organic Chemistry
		3.3 Quantum Chemistry and Organic Classification
		3.4 Conclusion
		References
	Chapter 4: The Elimination of the Holism-Reductionism Dichotomy Through the Analysis of Quantum Chemistry
		4.1 Introduction
		4.2 The Seeming Prevalence of Whole or of Parts in Quantum Chemistry
		4.3 The Mutual Dependence of Wholes and Parts
		4.4 How Is a Quantum Chemical Calculation Performed?
		4.5 Concluding Remarks: The Elimination of the Holism-Reductionism Dichotomy
		References
Part II: Models in Quantum Chemistry
	Chapter 5: Models and Idealizations in Quantum Chemistry: The Case of the Born-Oppenheimer Approximation
		5.1 Introduction
		5.2 Different Kinds of Idealizations
			5.2.1 The Many Faces of Idealization
			5.2.2 Three Classifications of Idealizations
		5.3 The Born-Oppenheimer Approximation
		5.4 What Kind of Idealization Is the Born-Oppenheimer Approximation?
		5.5 Final Remarks
		References
	Chapter 6: Do Molecules Have Structure in Isolation? How Models Can Provide the Answer
		6.1 Introduction
		6.2 Setting the Framework: Some Ideas About Models
		6.3 Rephrasing the Debate About Molecular Structure
		6.4 Idealising Molecular Structure in Quantum Mechanics
		6.5 A Hurdle: What About the Models That Identify Structure?
		6.6 Philosophical Implications
		6.7 Conclusion
		References
Part III: Quantum Chemistry and Quantum Mechanics
	Chapter 7: Quantum Mechanics and Molecular Structure
		7.1 Introduction
		7.2 The Chemical Bond
		7.3 Symmetry, Structure and the Measurement Problem
		7.4 The Emergence of Structure?
		7.5 Conclusion
		References
	Chapter 8: Is Chemistry Really Founded in Quantum Mechanics?
		8.1 Introduction
		8.2 The Physical Model of Molecules
		8.3 Computational Quantum Chemistry
		8.4 The Coulomb Hamiltonian and the ``Isolated Molecule Model´´
			8.4.1 The Hydrogen Atom
			8.4.2 The Full Problem
			8.4.3 The Symmetries of the Coulomb Hamiltonian
			8.4.4 Molecular Structure and Isomers
			8.4.5 Clamping the Nuclei
		8.5 Discussion
		References
	Chapter 9: About the Nature of the Wave Function and Its Dimensionality: The Case of Quantum Chemistry
		9.1 Introduction
		9.2 Schrödinger´s Wave Function
		9.3 Positions About the Nature of Wave Function and Its Dimensionality
		9.4 A Different Approach from Quantum Chemistry
		9.5 Dimensional Marginalization
		9.6 Toward an Ontology of Quantum Chemistry
		References
	Chapter 10: Coarse Graining and the Quantum Theory of Atoms in Molecules
		10.1 Introduction
		10.2 The Quantum Theory of Atoms in Molecules (QTAIM)
		10.3 QTAIM and Reduction
			10.3.1 The Reductionist Claims of QTAIM
			10.3.2 The Limitations of the Reductionist View
		10.4 The Concept of Coarse Graining
		10.5 Coarse Graining at Work
			10.5.1 The Case of Classical Statistical Mechanics
			10.5.2 The Case of Standard Quantum Mechanics
			10.5.3 The Case of QTAIM
		10.6 QTAIM As a Coarse-Grained Interposition Between Quantum Mechanics and Molecular Chemistry
			10.6.1 Supervenience, Reduction, and Emergence
			10.6.2 Two-Step Inter-Theory Relation
		10.7 Concluding Remarks
		References
Index