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

https://hrcak.srce.hr/208067

Datum izdavanja:

15.5.1968.

Posjeta: 380 *