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- W1567505811 abstract "This chapter discusses single-center molecular wave functions. It discusses method of calculation for simple wave functions and complex wave functions. By simple, it is meant that the wave function is a single determinant composed of just one atomic orbital for each electron. The simple wave function can be improved by using a single determinant and determining the one-electron atomic orbitals by numerical techniques (the Hartree-Fock procedure) or by replacing each atomic orbital with a linear combination of Slater-type orbitals. Either of these methods will produce an energy whose lower bound is the Hartree-Fock energy. Alternatively, the single determinant of the last section may be replaced by a linear combination of determinants, and if these determinants differ in more than one atomic orbital, it will be possible to obtain an energy lower than the Hartree-Fock energy, as some correlation energy will be included. Many properties are well accounted for by a single-center wave function composed of a limited number of terms and in some cases by a wave function, which is just a single term. Such properties are the bond distances, ionization potentials, breathing force constants, X-ray scattering factors, and relative energies." @default.
- W1567505811 created "2016-06-24" @default.
- W1567505811 creator A5081964783 @default.
- W1567505811 date "1967-01-01" @default.
- W1567505811 modified "2023-09-23" @default.
- W1567505811 title "Single-Center Molecular Wave Functions" @default.
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- W1567505811 doi "https://doi.org/10.1016/s0065-3276(08)60086-6" @default.
- W1567505811 hasPublicationYear "1967" @default.