Izlaganje sa skupa

Hermite-Gaussian Expansion of Hydrogenic Orbitals

M. Primorac ; Faculty of Forestry, University of Zagreb, Šimunska 25, 41000 Zagreb, Croatia, Yugoslavia
K. Kovačević ; Ruđer Bošković Institute, Bijenička 54, POB 1016, 41001 Zagreb, Croatia, Yugoslavia
Z. B. Maksić ; Ruđer Bošković Institute, Bijenička 54, POB 1016, 41001 Zagreb, Croatia, Yugoslavia Faculty of Science and Mathematics, Department of Physical Chemistry, Marulićev trg 19, 41000 Zagreb, Yugoslavia

Sažetak

Hydrogen ls, 2s, 2p, 3s, 3p, 3d, 4s, 4p and 4d (HO) orbitals
are expanded in series of Hermite-Gaussian (HG) functions. Adjustable parameters are determined by the integral least-square fit
procedure. HG approximation of the fourth degree (HG4) proved
particularly good and useful in representing hydrogen AOs. It
yields hydrogen (and hydrogen-Iike) orbitals which are more
accurately described than the corresponding GTO expansion. Hydrogen type orbitals (HTO) expressed in HG4 bases could be
useful in molecular calculations involving heavier atoms because
some STO orbi ta ls do not perform well for higher principal
quantum numbers. Use of STOs for inner-shells and HOs for
outer valence shell electrons in heavy atoms might be advantageous.
Both types of atomic orbitals could be well represented by HG functions. HG representation of polarization functions, which play an important role in describing charge redistribution upon formation of chemical bonds and are crucial in treating anions, might be useful too. The HG functions may also serve a purpose in solving the Schrodinger equation in momentum representation and in calculations of the X-ray scattering factors.

Ključne riječi

Hrčak ID:

175817

URI

https://hrcak.srce.hr/175817

Datum izdavanja:

25.2.1990.

Posjeta: 506 *