Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer

Abstract

ABSTRACT. The structure and harmonic vibra~ional frequencies of Be4 have been predicted using ab initio molecular electronic structure theory. A better than double zeta plus polarization (DZ+P) basis set was used in conjunction with self-consistent-field (SCF) and configuration interaction (CI) methods. The predicted frequencies (SCF followed by CI in parentheses) are a 1 651 (680), t 2 576 (589), and e 489 (487) cm-1 , respectively.