Computational Chemistry Workbook
by Thomas HeineComputational chemistry is a growing field, as an increasing number of chemists use it to interpret experimental results and predict new properties.
Since it uses the theories of theoretical chemistry in programs, computational chemistry is related to theoretical chemistry.
Filling a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains sixteen different examples applying the theories to various fields of chemistry.
From the contents: * Molecular coordinates and symmetry * Vibrations of diatomic molecules * Atomic orbitals * Ionisation potentials and electron affinities of atoms * Hückel molecular orbital theory * Geometry optimization of a diatomic molecule * The electron spin * Vibrational spectroscopy * Ionisation potential and electron affinities of molecules * Thermochemistry * Molecular dynamics Includes a Live–CD with a bootable Linux system plus all the necessary programs, while not being restricted to a particular computer code.
- First published
- 2023
- Publishers
- Wiley & Sons· Limited· John
About Thomas Heine
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