科研之友
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摘要
The binary alkali borides, which are yet to be studied experimentally are presented in this article. Ground and low-lying excited states of MeB (Me = Li, Na, K, Rb, Cs, Fr) have been studied using multiconfigurational second-order perturbation theory and coupled clusters techniques. We present the equilibrium bond lengths, harmonic frequencies, dissociation energies, and excitation energies. The manifold of the states contains potential energy curves of bound, weakly bound, and unbound species. The trends in molecular properties across the Group 1A are discussed.
- 出版日期2011-11-5
