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Valence and Rydberg states of the BeH molecule

par Henriet, Charles;Verhaegen, Georges
Référence Journal of molecular structure. Theochem, 107, C, page (63-73)
Publication Publié, 1984

Article révisé par les pairs

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Résumé :

Accurate ab initio LCAO-MO-SCF-CI calculations were performed at a series of internuclear distances in order to obtain the potential energy curves for the five lowest states of 2Σ+ symmetry and the four lowest of 2Π symmetry. A large STO basis set including Rydberg orbitals (RO) was used. The CI calculations were carried out in two steps, the first without including the RO's, the second including them together with the leading NO's of the first CI calculation. The results are in excellent agreement with available experimental values. Calculations were run with ALCHBXL (ref.1), an adapted version of ALCHEMY (ref.2) to CDC CYBER 170 computers. © 1984.