Charles M. Quinn's Computational Quantum Chemistry: An Interactive Guide to PDF

By Charles M. Quinn

ISBN-10: 0080488536

ISBN-13: 9780080488530

ISBN-10: 0125696825

ISBN-13: 9780125696821

ISBN-10: 0125696833

ISBN-13: 9780125696838

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Extra resources for Computational Quantum Chemistry: An Interactive Guide to Basis Set Theory

Example text

8 list Huzinaga's (41,45) basis sets for the l s and 2p Slater functions in hydrogen. These basis sets are interesting particularly because they were the first basis sets subjected to the double-zeta procedure of Slater theory. This procedure has the effect of reducing the number of terms for variation in calculations, but, more particularly, philosophically, provides for the better representation of details of the atomic radial functions, such as the cusp near the origin in s-functions, since the components subject to optimization separately, can be included in the linear combination.

6, variations with radial distance and comparison with the exact hydrogen 2p function behaviour. Essential atomic orbital theory 45 There are two considerations in the light of these comparisons. In the first place, we do not know the accuracy of the Herman-Skillman result. Secondly, it may be possible to improve the fit to the boron data by suitable choice of a modified Slater exponent or the use of a larger linear combination of primitive Gaussian functions. The Herman-Skillman program (4) was written in the early 1960s and the original version of the code followed the Slater prescription for the electron-electron term.

8. The examples shown in the table list the primitive Gaussians and the splitting schemes for the case of the lithium atom with added ' p ' character in the form of an sp-hybrid and then dsp-hybrid character. Note the symbolism used in the labelling 16-31g), which identifies the core linear combination to be comprised of six primitive Gaussians, while the valence orbital representation, 16-31g*), is a contraction to two linear combinations of three and one primitives. Then, the 16-31g**) basis includes the extra polarization effect of one added 'd' Gaussian.

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Computational Quantum Chemistry: An Interactive Guide to Basis Set Theory by Charles M. Quinn

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