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Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms II. Application to HCl, HCl+, ClO and NCl molecules

par Liévin, Jacques ;Metz, Jean-Yves
Référence Theoretica chimica acta, 67, 5, page (391-407)
Publication Publié, 1985-06

Article révisé par les pairs

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Résumé :

A simplified method for molecular correlation energy calculations developed in I is applied to the determination of the potential curves of some diatomic chlorinated molecules HCl(1Σ+), HCl+(2II), ClO(2II) and NCl(X3Σ-, a1Δ, b1Σ+). Dissociation energies, vibrational frequencies and equilibrium internuclear distances are derived from these curves. The ionisation potential (Ip) of HCl, the proton affinity (PA) of Cl, and the term energies of the excited states of the NCl radical are also calculated. It is shown that the results are very sensitive to correlation effects and that the correlated results converge to the corresponding experimental values within 10% for PA, De, Te and ωe, 2% for Re and 0.3% for Ip. This agreement allows us to predict the following lower limits for the dissociation energies of the NCl radical: 2.14, 3.28 and 2.47 eV respectively for the X3Σ-, a1Δ and b1Σ+ states. Results on HF and HF+ are also discussed and compared with those obtained for HCl and HCl+. © 1985 Springer-Verlag.