Détermination théorique des spectres de vibrations moléculaires a partir de methodes semi-empiriques et ab initio: Cétène et diazométhane
Résumé
Complete quadratic force fields for cetene and diazomethane are calculated from MINDO/2 and ab initio (STO/3G) wavefunctions by a numerical method. Agreement with experimental data is satisfactory for both methods and such calculations seem to contribute usefully to the determination of force fields. Calculations of i.r. intensities and vibrational frequencies are presented and discussed in relation with the observed data. © 1997.