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Monari A, Bendazzoli GL, Evangelisti S. Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. J Chem Theory Comput. 2009;5(5):1266-73doi: 10.1021/ct9001027.
Monari, A., Bendazzoli, G. L., & Evangelisti, S. (2009). Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. Journal of chemical theory and computation, 5(5), 1266-73. https://doi.org/10.1021/ct9001027
Monari, Antonio, et al. "Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies." Journal of chemical theory and computation vol. 5,5 (2009): 1266-73. doi: https://doi.org/10.1021/ct9001027
Monari A, Bendazzoli GL, Evangelisti S. Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. J Chem Theory Comput. 2009 May 12;5(5):1266-73. doi: 10.1021/ct9001027. PMID: 26609717.
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J Chem Theory Comput. 2009 May 12;5(5):1266-73. doi: 10.1021/ct9001027.

Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies.

Journal of chemical theory and computation

Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti

Affiliations

  1. Dipartimento di Chimica Fisica e Inorganica, Università di Bologna Viale Risorgimento 4, I-40136 Bologna, Italy.
  2. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France.

PMID: 26609717 DOI: 10.1021/ct9001027

Abstract

The electronic structure of linear beryllium chains has been theoretically studied at an ab initio level. By using a CAS-SCF approach, geometries have been optimized and harmonic frequencies computed. The optimized geometries present almost equal bond lengths, while all the harmonic frequencies are real. This fact indicates the presence of a local minimum, at this level of theory, having a linear geometry. The energy splitting between the singlet ground state, (1)Σg, and the quasi-degenerated excited triplet, (3)Σu, has been computed at CAS-SCF and MR-CI level. It was found that the splitting goes exponentially to zero as the number of atoms in the chain is increased.

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