Croatica Chemica Acta, Vol. 40 No. 1, 1968.
Kratko priopćenje
The Derivatives of Single-Center Integrals Involving Gaussian Functions
Z. B. Maksić
; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
T. Živković
; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
Sažetak
In an »ab initio« calculation of -harmonic force constants from a singlecenter wave function, derivatives of various one- and two-electron integrals are required. Using Slater orbitals as basic functions, the derivatives of single-center integrals were evaluated in analytical form by Bishop and RandiC1 • Since wider applications of Gaussian orbitals in molecular calculations may be anticipated, we have undertaken to derive formulae for the derivatives of these integrals using Gaussian functions as a basis.
Ključne riječi
Hrčak ID:
208067
URI
Datum izdavanja:
15.5.1968.
Posjeta: 626 *