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In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
Atomic physics is the subfield of AMO that studies atoms as an isolated system of electrons and an atomic nucleus, while molecular physics is the study of the physical properties of molecules. The term atomic physics is often associated with nuclear power and nuclear bombs , due to the synonymous use of atomic and nuclear in standard English .
Quantity (common name/s) (Common) symbol/s Defining equation SI units Dimension Number of atoms N = Number of atoms remaining at time t. N 0 = Initial number of atoms at time t = 0
In practice, to determine a selection rule the integral itself does not need to be calculated: It is sufficient to determine the symmetry of the transition moment function . If the transition moment function is symmetric over all of the totally symmetric representation of the point group to which the atom or molecule belongs, then the integral ...
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...
An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, n atomic orbitals combine to form n molecular orbitals, which can be numbered i = 1 to n and which may not all be the same. The expression (linear expansion) for the i th molecular orbital would be:
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. However calculating the orbitals directly from this ...
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons.