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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 1s 2 2s 2 2p 6 , meaning that the 1s, 2s, and 2p subshells are occupied by two, two, and six ...
The electronic structure of an atom or molecule is the quantum state of its electrons. [13] The first step in solving a quantum chemical problem is usually solving the Schrödinger equation (or Dirac equation in relativistic quantum chemistry ) with the electronic molecular Hamiltonian , usually making use of the Born–Oppenheimer (B–O ...
In chemistry, electron counting is a formalism for assigning a number of valence electrons to individual atoms in a molecule. It is used for classifying compounds and for explaining or predicting their electronic structure and bonding. [1] Many rules in chemistry rely on electron-counting:
The same name is used for quantum DFT, which is the theory to calculate the electronic structure of electrons based on spatially dependent electron density with quantum and relativistic effects. Classical DFT is a popular and useful method to study fluid phase transitions , ordering in complex liquids, physical characteristics of interfaces and ...
Ab initio electronic structure methods aim to calculate the many-electron function which is the ... The silicon and germanium compounds were the subject of a Journal ...
Lewis structure is best used to calculate formal charges or how atoms bond to each other as both electrons and bonds are shown. Lewis structures give an idea of the molecular and electronic geometry which varies based on the presence of bonds and lone pairs and through this one could determine the bond angles and hybridization as well.
In chemistry, a molecular orbital (/ ɒr b ə d l /) 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.
To summarize, we are assuming that: (1) the energy of an electron in an isolated C(2p z) orbital is =; (2) the energy of interaction between C(2p z) orbitals on adjacent carbons i and j (i.e., i and j are connected by a σ-bond) is =; (3) orbitals on carbons not joined in this way are assumed not to interact, so = for nonadjacent i and j; and ...