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This is possibly the most significant use of orthonormality, as this fact permits operators on inner-product spaces to be discussed in terms of their action on the space's orthonormal basis vectors. What results is a deep relationship between the diagonalizability of an operator and how it acts on the orthonormal basis vectors.
[1] [2] [3] For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The image of the standard basis under a rotation or reflection (or any orthogonal transformation ) is also orthonormal, and every orthonormal basis for R n {\displaystyle \mathbb {R} ^{n ...
The pseudopotential is an attempt to replace the complicated effects of the motion of the core (i.e. non-valence) electrons of an atom and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified effective potential term instead of the Coulombic potential term for core electrons normally found in the Schrödinger equation.
However, the solutions of the non-relativistic Schrödinger equation without magnetic terms can be made real. This is why the real forms are extensively used in basis functions for quantum chemistry, as the programs don't then need to use complex algebra. Here, the real functions span the same space as the complex ones would.
In supramolecular chemistry, [1] host–guest chemistry describes complexes that are composed of two or more molecules or ions that are held together in unique structural relationships by forces other than those of full covalent bonds. Host–guest chemistry encompasses the idea of molecular recognition and interactions through non-covalent ...
The space of complex-valued class functions of a finite group G has a natural inner product: , := | | () ¯ where () ¯ denotes the complex conjugate of the value of on g.With respect to this inner product, the irreducible characters form an orthonormal basis for the space of class functions, and this yields the orthogonality relation for the rows of the character table:
Perturbation theory is an important tool for describing real quantum systems, as it turns out to be very difficult to find exact solutions to the Schrödinger equation for Hamiltonians of even moderate complexity.
The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys [2] in 1950. The principal reason for the use of Gaussian basis functions in molecular quantum chemical calculations is the 'Gaussian Product Theorem', which guarantees that the product of two GTOs centered on two different atoms is a finite sum of ...