Short notes on linear combination of atomic orbital
Answers
Answer:
Linear Combination of Atomic Orbitals (LCAO)
Learning Objective
Predict which orbitals can mix to form a molecular orbital based on orbital symmetry, and how many molecular orbitals will be produced from the interaction of one or more atomic orbitals
Key Points
Electron configurations of atoms are described as wave functions.
Wave functions are the basic set of functions that describe a given atom’s electrons.
In chemical reactions, orbital wave functions are modified—the electron cloud shape is changed—according to the type of atoms participating in the chemical bond.
The basis functions are one-electron functions centered on the nuclei of component atoms in a molecule.
Minimizing the total energy of the system determines an appropriate set of linear combinations’ coefficients.
The shape of the molecular orbitals and their respective energies are approximated by comparing the energies of the individual atoms’ atomic orbitals—or molecular fragments—and applying known values for level repulsion and other similar factors.
Terms
diatomicconsisting of two atoms
orbitala specification of an electron’s energy and probability density at any point in an atom or molecule
wavefunctiona mathematical function describing the propagation of the quantum mechanical wave associated with a particle (or system of particles), related to the probability of finding the particle in a particular region of space
An atomic orbital is a mathematical function that describes the wave-like behavior of either one electron or a pair of electrons in an atom. This function can be used to calculate the probability of finding any electron in any specific region around an atom’s nucleus. An orbital may also refer to the physical region where the electron can be calculated to exist, as defined by the orbital’s particular mathematical form.
Answer:
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