A systematic theoretical study of Be_N linear chains by means of both variational and perturbative methods is reported. Extensive calculations have been performed using atomic natural orbital basis sets of increasing size (3s3p->5s3p2d1f). The problematic task of obtaining a coherent description of the potential energy surface with ab initio methods is addressed and two alternative approaches are presented. Computed dissociation energies are compared to full CI results.
A theoretical study of Be_N linear chains: variational and perturbative approaches / M. Pastore; A. Monari; C. Angeli; G.L. Bendazzoli; R. Cimiraglia; S. Evangelisti. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 131:(2009), pp. 034309-1-034309-12. [10.1063/1.3185351]
A theoretical study of Be_N linear chains: variational and perturbative approaches
MONARI, ANTONIO;BENDAZZOLI, GIAN LUIGI;
2009
Abstract
A systematic theoretical study of Be_N linear chains by means of both variational and perturbative methods is reported. Extensive calculations have been performed using atomic natural orbital basis sets of increasing size (3s3p->5s3p2d1f). The problematic task of obtaining a coherent description of the potential energy surface with ab initio methods is addressed and two alternative approaches are presented. Computed dissociation energies are compared to full CI results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
