Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of GraphSearch.
Concept
Molecular orbital
Summary
In chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule by forming a valence chemical bond, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an approximate solution to the Schrödinger equation for the electrons in the field of the molecule's atomic nuclei. They are usually constructed by combining atomic orbitals or hybrid orbitals from each atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively calculated using the Hartree–Fock or self-consistent field (SCF) methods.
Molecular orbitals are of three types: bonding orbitals which have an energy lower than the energy of the atomic orbitals which formed them, and thus promote the chemical bonds which hold the molecule together; antibonding orbitals which have an energy higher than the energy of their constituent atomic orbitals, and so oppose the bonding of the molecule, and non-bonding orbitals which have the same energy as their constituent atomic orbitals and thus have no effect on the bonding of the molecule.
A molecular orbital (MO) can be used to represent the regions in a molecule where an electron occupying that orbital is likely to be found.
Official source
About this result
This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.
Related publications (8)
Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature
Daniel Eduardo Hurtado Salinas
The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the ph
EPFL2018Related people (7)
Related concepts (76)
Electron configuration
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals.
Molecular orbital
In chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Orbital hybridisation
In chemistry, orbital hybridisation (or hybridization) is the concept of mixing atomic orbitals to form new hybrid orbitals (with different energies, shapes, etc., than the component atomic orbitals) suitable for the pairing of electrons to form chemical bonds in valence bond theory. For example, in a carbon atom which forms four single bonds the valence-shell s orbital combines with three valence-shell p orbitals to form four equivalent sp3 mixtures in a tetrahedral arrangement around the carbon to bond to four different atoms.
Related courses (46)
CH-244: Quantum chemistry
Introduction to Quantum Mechanics with examples related to chemistry
CH-222: Coordination chemistry
Fundamental knowledge of coordination compounds.
CH-160(a): Advanced general chemistry
Cet enseignement vise l'acquisition des notions essentielles relatives à la structure de la matière, aux équilibres et à la réactivité chimiques. Le cours et les exercices fournissent la méthodologie
Related lectures (364)
Quantum Mechanics: Particles and Interactions
Explores quantum mechanics, emphasizing particles, interactions, spin, and wave functions.
Crystal Field Theory: Spectrochemical Series
Explores the Spectrochemical Series for metals and ligands, Crystal Field Splitting, Jahn-Teller distortion, and bonding interactions in coordination compounds.
Plotting HF orbitals
Explains how to visualize molecular orbitals and the difference between spin-restricted and unrestricted calculations.
Related MOOCs (3)
Basic Steps in Magnetic Resonance
A MOOC to discover basic concepts and a wide range of intriguing applications of magnetic resonance to physics, chemistry, and biology
Synchrotrons and X-Ray Free Electron Lasers (part 1)
Synchrotrons and X-Ray Free Electron Lasers (part 1)
Synchrotrons and X-Ray Free Electron Lasers (part 2)
The first MOOC to provide an extensive introduction to synchrotron and XFEL facilities and associated techniques and applications.