Lecture

Metal Hydride Complex Symmetry

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In course

CH-250: Mathematical methods in chemistry

This course consists of two parts. The first part covers basic concepts of molecular symmetry and the application of group theory to describe it. The second part introduces Laplace transforms and Fourier series and their use for solving ordinary and partia ...

Description

This lecture covers the determination of symmetry species of orbitals in a hypothetical deuterated metal hydride complex, along with the analysis of bonding molecular orbitals and symmetry adapted linear combinations of hydrogen and deuterium s orbitals. The instructor guides through the process of identifying the symmetry species, SALCs, and molecular orbitals involved in the bonding of the complex.

Instructors (2)

Ulrich Lorenz

Teaching & PhD PhD Students Jakub Hruby Past EPFL PhD Students Pavel Olshin, Gabriele Bongiovanni, Chengcheng Yan, Oliver Florian Harder, Mowry Nathan Junior, Constantin Richard Krüger

Jiri Vanicek

Teaching & PhD PhD Students Liam Oliver Marsh, Yeha Lee, Davide Barbiero, Yannick Calvino Alonso, Manas Nagda Past EPFL PhD Students Cesare Mollica, Ray Marcel Marin Florez, Marius Wehrle, Aurélien Patoz, Konstantin Karandashev, Tomislav Begusic, Julien Roulet, Seonghoon Choi, Roya Moghaddasi Fereidani, Zhan Tong Zhang, Eriks Kletnieks, Alan Scheidegger, Fabian Kröninger Courses Mathematical methods in chemistry CH-250 This course consists of two parts. The first part covers basic concepts

Official source

Ontological neighbourhood

Chemistry

Inorganic chemistry: Coordination chemistry

Computational chemistry: Topics in computational chemistry

Related concepts (32)

Linear combination of atomic orbitals

A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.

Antibonding molecular orbital

In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei. The density of the electrons in the orbital is concentrated outside the bonding region and acts to pull one nucleus away from the other and tends to cause mutual repulsion between the two atoms.

Point group

In geometry, a point group is a mathematical group of symmetry operations (isometries in a Euclidean space) that have a fixed point in common. The coordinate origin of the Euclidean space is conventionally taken to be a fixed point, and every point group in dimension d is then a subgroup of the orthogonal group O(d). Point groups are used to describe the symmetries of geometric figures and physical objects such as molecules. Each point group can be represented as sets of orthogonal matrices M that transform point x into point y according to y = Mx.

Character table

In group theory, a branch of abstract algebra, a character table is a two-dimensional table whose rows correspond to irreducible representations, and whose columns correspond to conjugacy classes of group elements. The entries consist of characters, the traces of the matrices representing group elements of the column's class in the given row's group representation. In chemistry, crystallography, and spectroscopy, character tables of point groups are used to classify e.g.

Gaussian orbital

In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these. The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys in 1950.

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