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A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics .
The possible orbital symmetries are listed in the table below. For example, an orbital of B 1 symmetry (called a b 1 orbital with a small b since it is a one-electron function) is multiplied by -1 under the symmetry operations C 2 (rotation about the 2-fold rotation axis) and σ v '(yz) (reflection in the molecular
Computer simulations have become a useful part of mathematical modelling of many natural systems in physics, and computational physics, chemistry and biology; human systems in economics, psychology, and social science; and in the process of engineering and new technology, to gain insight into the operation of those systems, or to observe their ...
Molecules, by definition, are most often held together with covalent bonds involving single, double, and/or triple bonds, where a "bond" is a shared pair of electrons (the other method of bonding between atoms is called ionic bonding and involves a positive cation and a negative anion).
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. Molecular orbitals are approximate solutions to the Schrödinger equation for the electrons in the electric field of the molecule's atomic nuclei.
The R programming language can be used for creating Wikipedia graphs. The Google Chart API allows a variety of graphs to be created. Livegap Charts creates line, bar, spider, polar-area and pie charts, and can export them as images without needing to download any tools. Veusz is a free scientific graphing tool that can produce 2D and 3D plots ...
Each orbital in an atom is characterized by a set of values of three quantum numbers n, ℓ, and m ℓ, which respectively correspond to electron's energy, its orbital angular momentum, and its orbital angular momentum projected along a chosen axis (magnetic quantum number). The orbitals with a well-defined magnetic quantum number are generally ...
STOs have the following radial part: =where n is a natural number that plays the role of principal quantum number, n = 1,2,...,; N is a normalizing constant,; r is the distance of the electron from the atomic nucleus, and