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A momentum-space picture of the chemical bond

✍ Scribed by John Avery; Tom Børsen Hansen

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
673 KB
Volume
60
Category
Article
ISSN
0020-7608

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✦ Synopsis

The derivation of the reciprocal-space Schrodinger equation is reviewed, as well as Focks method for solving it for hydrogenlike atoms. It is shown that Fock's solutions (which represent Fourier transformed hydrogenlike orbitals in terms of 4-dimensional hyperspherical harmonics) can be used as basis sets for solving other problems in quantum chemistry. Such basis sets are of the Sturmian type (i.e., all the members of the set correspond to the same energy), and they obey weighted orthonormality relations in both direct and reciprocal space. The kernel of the reciprocal-space Schrodinger equation is expanded in terms of Sturmian basis sets, and this expansion is used to solve the problem of a particle moving in a many-center potential. Both Coulomb and non-Coulomb potentials are treated, and a new method for evaluating the necessary integrals is discussed.

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