Etude des differents facteurs influencant le calcul ab initio des frequences vibrationnelles d'inversion. Application à la molécule d'ammoniac
Résumé
Using a simple one-dimensional model, vibrational energy eigenvalues are calculated for a symmetric double-minimum potential. On the basis of the results obtained from an ab initio SCF approach, illustrated by exploratory calculations on the NH3 molecule, the necessary requirements for calculating doublets are given. The dependence of the double-minimum potential surface upon the basis set is investigated in some detail for the calculation of "inversion" frequencies. © 1983.