Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

The nodeless Gaussian-type orbitals

The term spherical-harmonic is used to distinguish these orbitals from the Cartesian GTOs introduced in Section 6.6.7. Note that the GTOs of even / contain even powers of r and those of odd / contain odd powers. Thus, whereas the radial 2s and 3.s functions correspond to r exp(—ar ) and / exp(—ar ), the radial 2p and 3p functions are represented by rexp(—ar ) and r exp(—ar ). [Pg.233]

Completeness of the single-exponent spherical-harmonic GTOs follows from the fact that the HO functions (which constitute a complete set) may be written as finite linear combinations of GTOs, for example [Pg.233]

To compare the nodeless STOs and GTOs, we have in figure 6.9 plotted the first three STO and GTO functions of s symmetry with unit exponent. We note that the STOs fall off much more slowly than the GTOs, decaying exponentially that the I5 STO has a cusp at the nucleus and that the GTOs are more localized in space. [Pg.233]


See other pages where The nodeless Gaussian-type orbitals is mentioned: [Pg.232]   


SEARCH



Gaussian Type Orbitals

Gaussian orbital

Gaussian orbitals

Gaussian type

Gaussian type orbital

Nodeless orbitals

Orbital nodeless

Orbitals types

The Orbitals

© 2024 chempedia.info