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The orbital wave functions are positive in the red regions and negative in the blue. The right column shows virtual MO's which are empty in the ground state, but may be occupied in excited states. 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 ...
It is a particular case of a Slater-type orbital (STO) in which the principal quantum number n is 1. The parameter ζ {\displaystyle \zeta } is called the Slater orbital exponent . Related sets of functions can be used to construct STO-nG basis sets which are used in quantum chemistry .
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
For instance, the lone pairs of water are usually treated as two equivalent sp x hybrid orbitals, while the corresponding "nonbonding" orbitals of carbenes are generally treated as a filled σ(out) orbital and an unfilled pure p orbital, even though the lone pairs of water could be described analogously by filled σ(out) and p orbitals (for ...
In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density.The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO).
The foundations of the ROHF method were first formulated by Clemens C. J. Roothaan in a celebrated paper [1] and then extended by various authors, see e.g. [2] [3] [4] for in-depth discussions. As with restricted Hartree–Fock theory for closed shell molecules, it leads to Roothaan equations written in the form of a generalized eigenvalue problem
In the theory of chemical reactivity, the Klopman–Salem equation describes the energetic change that occurs when two species approach each other in the course of a reaction and begin to interact, as their associated molecular orbitals begin to overlap with each other and atoms bearing partial charges begin to experience attractive or repulsive electrostatic forces.
In the case of objects outside the Solar System, the ascending node is the node where the orbiting secondary passes away from the observer, and the descending node is the node where it moves towards the observer. [5], p. 137. The position of the node may be used as one of a set of parameters, called orbital elements, which