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Atomic orbitals are basic building blocks of the atomic orbital model (or electron cloud or wave mechanics model), a modern framework for visualizing submicroscopic behavior of electrons in matter. In this model, the electron cloud of an atom may be seen as being built up (in approximation) in an electron configuration that is a product of ...
Therefore, for two electrons to occupy the same orbital, and thereby have the same orbital quantum number, they must have different spin quantum numbers. This also limits the number of electrons in the same orbital to two. The pairing of spins is often energetically favorable, and electron pairs therefore play a large role in chemistry.
It shows the ground state configuration in terms of orbital occupancy, but it does not show the ground state in terms of the sequence of orbital energies as determined spectroscopically. For example, in the transition metals, the 4s orbital is of a higher energy than the 3d orbitals; and in the lanthanides, the 6s is higher than the 4f and 5d.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
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 ...
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The final symmetry-labeled atomic orbital is now known as an irreducible representation. Carbon dioxide’s molecular orbitals are made by the linear combination of atomic orbitals of the same irreducible representation that are also similar in atomic orbital energy. Significant atomic orbital overlap explains why sp bonding may occur. [28]
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