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Alkali metal borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 calculations
Author(s) -
Čukovičová Martina,
Federič Jozef,
Černušák Ivan
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23018
Subject(s) - alkali metal , excited state , chemistry , atomic physics , bond length , dissociation (chemistry) , bond dissociation energy , excitation , perturbation theory (quantum mechanics) , physics , crystallography , crystal structure , quantum mechanics , organic chemistry
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 IA are discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3438–3451, 2011