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lecture01_umn - I. Quantum chemistry today II. Modeling...

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Unformatted text preview: I. Quantum chemistry today II. Modeling novel compounds related to renewable energies Laura Gagliardi Department of Physical Chemistry 09 September 2009 Outline 0.00 0.02 0.04 2000 1900 1800 1700 1050 950 2800 2500 0.000 0.005 CO 2 0.010 A b s o r b a n c e Wavenumbers (cm )-1 WH 4 (a) (b) (c) (d) (e) 550 450 • Quantum chemistry • What do we need it for? • Historical motivations • Quantum Chemistry Today • Metal Hydrides • W, U, Ln Height of a person Cell Dimension DNA helix step length H 2 O molecule diameter Unity used in molecular chemistry Logarithmic Scale Object Hydrogen atom radius How can we study molecules at the microscopic level? • With such small dimensions classical mechanics does not work. • One needs instead quantum mechanics. • This theory is based on the principle that the energy is accessible in discrete units called quanta of energy. Historical Motivations I • 1925-1927 The formulation of Quantum Mechanics (Heisenberg, Schrödinger, Dirac and others) • The Schrödinger equation: • If we know Ψ we can compute all properties of the quantum mechanical system . H " = E " Historical Motivations II • A quantum mechanical system: Atomic nuclei and electrons. • W. Heitler and F. London 1929: The Hydrogen Molecule, H 2 is an example of a quantum mechanical system • Quantum Chemistry: The Application of Quantum Mechanics to Molecular Systems. The Dirac Statement The underlying laws necessary for the mathematical theory of ... the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much to complicated to be soluble… Dirac 1929 The Early Days • The Nature of the chemical bond ....
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This note was uploaded on 12/14/2010 for the course CHEM 3502 taught by Professor Staff during the Fall '08 term at Minnesota.

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lecture01_umn - I. Quantum chemistry today II. Modeling...

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