Definition of quantum chemistry
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Definition of Quantum Chemistry
Introduction to Quantum Chemistry
Quantum chemistry is a specialized branch of chemistry that applies the principles of quantum mechanics to chemical systems at the molecular level. This field sits at the intersection of chemistry and physics, utilizing quantum mechanical models to understand and predict the behavior of molecules and atoms .
Historical Context and Evolution
Quantum chemistry emerged as a distinct discipline in the 1920s, initially referred to by various names such as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics. It evolved through the contributions of pioneers like Walter Heitler, Fritz London, Linus Pauling, and Robert Sanderson Mulliken, among others. The development of quantum chemistry was significantly influenced by the advent of computers in the 1970s, which enabled the handling of complex calculations required by the field .
Methodologies in Quantum Chemistry
Quantum chemistry employs a variety of computational methods to study chemical systems. These methods include Hartree-Fock, density functional theory, configuration interaction, perturbation theory, coupled-clusters, and more. Each method has its own strengths and weaknesses, and the choice of method depends on the specific requirements of the study. The complexity of these methods often arises from the need for wave functions to be antisymmetric and the extensive nature of the Schrödinger equation's energies, which complicates the extraction of intensive properties like bond and excitation energies .
Quantum Chemical Topology
A subfield within quantum chemistry is Quantum Chemical Topology (QCT), which uses the language of dynamical systems to partition and characterize chemical systems. QCT focuses on properties such as electron density and defines concepts like the topological atom and quantum atom. This approach allows for the construction of topologically inspired force fields and the application of machine learning methods to capture variations in energy due to geometrical changes .
Philosophical and Ontological Considerations
Quantum chemistry also engages with philosophical questions about the nature of the entities it studies. It examines the ontological status of concepts like the Born-Oppenheimer approximation and the quantum-chemistry concept of the electron within the broader context of quantum theory. This philosophical inquiry helps to clarify the foundational aspects of the field and its methodological approaches .
Conclusion
In summary, quantum chemistry is a multifaceted discipline that applies quantum mechanics to chemical problems, bridging the gap between chemistry and physics. It has a rich historical background, a variety of computational methods, and engages with both practical and philosophical questions. This makes it a vital and complex field of study that continues to evolve with advancements in computational technology and theoretical understanding.
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