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Quantum chemistry

Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level.[1] These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.

Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and scanning probe microscopy. Quantum chemistry may be applied to the prediction and verification of spectroscopic data as well as other experimental data.


Many quantum chemistry studies are focused on the electronic ground state and excited states of individual atoms and molecules as well as the study of reaction pathways and transition states that occur during chemical reactions. Spectroscopic properties may also be predicted. Typically, such studies assume the electronic wave function is adiabatically parameterized by the nuclear positions (i.e., the Born–Oppenheimer approximation). A wide variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled cluster methods.


Understanding electronic structure and molecular dynamics through the development of computational solutions to the Schrödinger equation is a central goal of quantum chemistry. Progress in the field depends on overcoming several challenges, including the need to increase the accuracy of the results for small molecular systems, and to also increase the size of large molecules that can be realistically subjected to computation, which is limited by scaling considerations — the computation time increases as a power of the number of atoms.

History[edit]

Some view the birth of quantum chemistry as starting with the discovery of the Schrödinger equation and its application to the hydrogen atom. However, a 1927 article of Walter Heitler (1904–1981) and Fritz London is often recognized as the first milestone in the history of quantum chemistry.[2] This was the first application of quantum mechanics to the diatomic hydrogen molecule, and thus to the phenomenon of the chemical bond.[3] However, prior to this a critical conceptual framework was provided by Gilbert N. Lewis in his 1916 paper The Atom and the Molecule,[4] wherein Lewis developed the first working model of valence electrons. Important contributions were also made by Yoshikatsu Sugiura[5][6] and S.C. Wang.[7] A series of articles by Linus Pauling, written throughout the 1930s, integrated the work of Heitler, London, Sugiura, Wang, Lewis, and John C. Slater on the concept of valence and its quantum-mechanical basis into a new theoretical framework.[8] Many chemists were introduced to the field of quantum chemistry by Pauling's 1939 text The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry, wherein he summarized this work (referred to widely now as valence bond theory) and explained quantum mechanics in a way which could be followed by chemists.[9] The text soon became a standard text at many universities. [10] In 1937, Hans Hellmann appears to have been the first to publish a book on quantum chemistry, in the Russian [11] and German languages.[12]


In the years to follow, this theoretical basis slowly began to be applied to chemical structure, reactivity, and bonding. In addition to the investigators mentioned above, important progress and critical contributions were made in the early years of this field by Irving Langmuir, Robert S. Mulliken, Max Born, J. Robert Oppenheimer, Hans Hellmann, Maria Goeppert Mayer, Erich Hückel, Douglas Hartree, John Lennard-Jones, and Vladimir Fock.

Atkins, P.W. (2002). Physical Chemistry. Oxford University Press.  0-19-879285-9.

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Atkins, P.W.; Friedman, R. (2005). Molecular Quantum Mechanics (4th ed.). Oxford University Press.  978-0-19-927498-7.

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Atkins, P.W.; Friedman, R. (2008). Quanta, Matter and Change: A Molecular Approach to Physical Change. Macmillan.  978-0-7167-6117-4.

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(1994). Atoms in Molecules: A Quantum Theory. Oxford University Press. ISBN 978-0-19-855865-1.

Bader, Richard

Gavroglu, Kostas; Ana Simões: Neither Physics nor Chemistry: A History of Quantum Chemistry, MIT Press, 2011,  0-262-01618-4

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Karplus M., Porter R.N. (1971). Atoms and Molecules. An introduction for students of physical chemistry, Benjamin–Cummings Publishing Company,  978-0-8053-5218-4

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Landau, L.D.; Lifshitz, E.M. (1977). Quantum Mechanics:Non-relativistic Theory. Course of Theoretical Physic. Vol. 3. Pergamon Press.  0-08-019012-X.

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Levine, I. (2008). Physical Chemistry (6th ed.). McGraw–Hill Science.  978-0-07-253862-5.

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Coulson, Charles Alfred (1991) [1979]. McWeeny, Roy (ed.). Coulson's valence (3 ed.). Oxford University Press.  9780198551454. OCLC 468330825.

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(1954). General Chemistry. Dover Publications. ISBN 0-486-65622-5.

Pauling, L.

; Wilson, E. B. (1963) [1935]. Introduction to Quantum Mechanics with Applications to Chemistry. Dover Publications. ISBN 0-486-64871-0.

Pauling, L.

Pullman, Bernard; Pullman, Alberte (1963). Quantum Biochemistry. New York and London: Academic Press.  90-277-1830-X.

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Scerri, Eric R. (2006). . Oxford University Press. ISBN 0-19-530573-6. Considers the extent to which chemistry and especially the periodic system has been reduced to quantum mechanics.

The Periodic Table: Its Story and Its Significance

Simon, Z. (1976). Quantum Biochemistry and Specific Interactions. Taylor & Francis.  978-0-85626-087-2.

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Szabo, Attila; Ostlund, Neil S. (1996). Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover.  0-486-69186-1.

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The Sherrill Group – Notes

ChemViz Curriculum Support Resources

Early ideas in the history of quantum chemistry