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

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.
M. Pastore; A. Monari; C. Angeli; G.L. Bendazzoli; R. Cimiraglia; S. Evangelisti
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/83403
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