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Sono state studiate le proprietà vibrazionali di una serie di complessi di Ni(II) e Zn(II) con leganti ditio- e pertiocarbossilici. Le vibrazioni discusse sono quelle localizzate sui gruppi , , e . Le frequenze relative variano con il carattere aromatico o alifatico del legante, con la presenza di un anello chelato a 4 o 5 termini, etc.; riflettendo differenze già note nella struttura elettronica e nella stereochimica.
Sono illustrate le difficoltà del calcolo dell'energia totale in un metodo LCAO-SCF semplificato dall'uso estensivo di approssimazioni tipo Mulliken e da alcune approssimazioni di carica puntiforme. Non appare possibile interpretare in tale metodo il rilassamento elettronico durante la ionizzazione. Viene elaborato un criterio generale per stabilire la possibilità di dare un senso quantitativo al calcolo dell'energia totale nei metodi LCAO-SCF approssimati.
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