linear combination of atomic orbitals
21Chemical bonding model — Chemical bonding models are theoretical models used to explain atomic bonding structure, molecular geometry, properties, and reactivity of physical matter.[1][2][3][4] Contents 1 Ove …
22MO diagram — A molecular orbital diagram or MO diagram for short is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the Linear combination of atomic orbitals molecular orbital method… …
23Electronic band structure — In solid state physics, the electronic band structure (or simply band structure) of a solid describes ranges of energy that an electron is forbidden or allowed to have. It is due to the diffraction of the quantum mechanical electron waves in the… …
24Non-bonding orbital — A non bonding orbital, also known as non bonding molecular orbital (NBMO) and sometimes designated by the letter n in molecular orbital diagrams, is a molecular orbital whose occupation by electrons neither increases nor decreases the bond order… …
25Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… …
26Mulliken , Robert Sanderson — (1896–1986) American physicist and chemist Mulliken was born in Newburyport, Massachusetts, the son of an organic chemist. He was educated at the Massachusetts Institute of Technology and at the University of Chicago, where he obtained his PhD in …
27John Lennard-Jones — Lennard Jones is well known among scientists for his work on molecular structure, valency and intermolecular forces. Much research in these areas over several decades grew from a paper he published in 1929. His theories of liquids and of surface… …
28Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… …
29Born-Oppenheimer approximation — In quantum chemistry, the computation of the energy and wavefunction of an average size molecule is a formidable task that is alleviated by the Born Oppenheimer (BO) approximation. For instance the benzene molecule consists of 12 nuclei and 42… …
30Mulliken population analysis — Mulliken charges arise from the Mulliken population analysis[1][2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear… …
