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R. Janoschek, J. Kalcher

Molecular Properties of Computationally Difficult Diatomic Systems: O₂, F₂^-, Cl₂^-, SiF, SiCl, ClO and MgO

For seven difficult diatomic molecules, O₂, F₂^-, Cl₂^-, SiF, SiCl, ClO and MgO, spectroscopic constants, R_e, B_e, ω_e, ω_ex_e, and D₀, have been calculated by two computational methods, MR-ACPF and CCSD(T). The sequence of aug-cc-pVnZ+ basis sets has been used, and for O₂, subsequent extrapolation of the total energies has been performed. In particular, new bond lengths for F₂^- and Cl₂^- are presented, and the established experimental dissociation energies for SiF and SiCl are corrected. The dissociation energy of the O₂ molecule has been calculated by different methods, overcoming the deficiencies of the aug-cc-pVnZ basis sets, at an accuracy of at least 0.3 kcal mol^-1.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 215, 02/2001
Pages: 197

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