Az Egri Ho Si Minh Tanárképző Főiskola Tud. Közleményei. 1987. (Acta Academiae Paedagogicae Agriensis : Nova series ; Tom. 18/13)

Tamás Franczia: An analytical method for calculating multicentre integrals built up from GTF-S I

- 29 In these formulas v

l

rCr) given by BardsleyEd] is a "long range" pseudopotential while Mr is a "short range" one. The "r" variable means the distances between the nucleus and the points of the three-dimensional space. Z

c is the effective number of the elementary positive charges in the system of the nucleus and its core electrons. The >

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,c

lq* quantities are atomic constants, p and q are integers. The first member of v

L

r is the effective potential of the nucleus and its core electrons affecting on the valence electrons of the atom, when it is not chemically bound to another one. The second and third members of v Cr) are the consequences of the fact that the atoms chemically l r bound to each other and having different electronegativities polarize the atomic cores of each other, in consequence of which the atomic cores take effect on the valence electrons not with a pure Coulomb-type pseudopotential, but with a modified potential compared to the Coulombtype one. If we put the origin of the system of co-ordinates in the nucleus of the first atom the Hamilton operator of the system of the two valence electrons has the following form in atomic units: