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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 plane).
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.
Hund's rules. In atomic physics and quantum chemistry, Hund's rules refers to a set of rules that German physicist Friedrich Hund formulated around 1925, which are used to determine the term symbol that corresponds to the ground state of a multi-electron atom. The first rule is especially important in chemistry, where it is often referred to ...
Molecular orbital diagram of He 2. Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has ...
The MO diagram for dihydrogen. In the classic example of the H 2 MO, the two separate H atoms have identical atomic orbitals. When creating the molecule dihydrogen, the individual valence orbitals, 1s, either: merge in phase to get bonding orbitals, where the electron density is in between the nuclei of the atoms; or, merge out of phase to get antibonding orbitals, where the electron density ...
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. [1] For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s, and 2p subshells are occupied by ...
Isolobal principle. In organometallic chemistry, the isolobal principle (more formally known as the isolobal analogy) is a strategy used to relate the structure of organic and inorganic molecular fragments in order to predict bonding properties of organometallic compounds. [1] Roald Hoffmann described molecular fragments as isolobal "if the ...
In chemistry the polyhedral skeletal electron pair theory (PSEPT) provides electron counting rules useful for predicting the structures of clusters such as borane and carborane clusters. The electron counting rules were originally formulated by Kenneth Wade, [1] and were further developed by others including Michael Mingos; [2] they are ...