Abstract
The structure and harmonic vibrational 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 a1 651 (680), t2 576 (589), and e 489 (487) cm-1, respectively.
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© 1986 D. Reidel Publishing Company, Dordrecht, Holland
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Murphy, R., Schaefer, H.F. (1986). Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_28
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DOI: https://doi.org/10.1007/978-94-009-4746-7_28
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