Zeitschrift für Physik D Atoms, Molecules and Clusters

ISSN: 0178-7683 (printed version)
ISSN: 1431-5866 (electronic version)

Table of Contents

Abstract Volume 39 Issue 1 (1997) pp 69-73

Gaussian integral transforms of unconventional functions: contracted basis functions appropriate to molecules and metallic clusters

E´rika C. Bastone, Andréa D. Quintão, Reinaldo O. Vianna, José R. Mohallem

Departamento de Física, ICEx, Universidade Federal de Minas Gerais, CP 702, 30161-970 Belo Horizonte, MG, Brasil (e-mail: rachid@tapajos.fisica.ufmg.br)

Received: 22 April 1996/Final version: 28 August 1996

Abstract. We report the development of new gaussian integral transforms one-electron functions. A straight-forward recipe to generate gaussian contractions of these functions is introduced. The applications call into question the disseminated belief of the superiority of Slater type orbitals (STO) in molecular calculations. A first successful application of the Bessel K_<nu>(qr) function to a molecular system is presented. One of the integral transforms that yields the 0s function is used to generate contractions that have a better performance than the STO ones in cases that diffuse functions are needed. Applications are presented to some Li_n clusters and a new conformation of the Li₃ cluster is then proposed.

PACS: 31.15.-p; 36.40.-c; 36.40.Mr

Article in PDF-Format
Article in (gzipped) PS-Format

Last change: March 12, 1997
helpdesk@link.springer.de
© Springer Berlin Heidelberg 1997