VIBRATIONAL FREQUENCY-SHIFTS OF DIATOMIC-MOLECULES IN INTERACTION WITH A NA-INITIO CALCULATIONS - COMPARISON WITH EXPERIMENT ON H-2 AND N-2ADSORBED IN NAA ZEOLITE( CATION BY AB)
L. Koubi et al., VIBRATIONAL FREQUENCY-SHIFTS OF DIATOMIC-MOLECULES IN INTERACTION WITH A NA-INITIO CALCULATIONS - COMPARISON WITH EXPERIMENT ON H-2 AND N-2ADSORBED IN NAA ZEOLITE( CATION BY AB), Chemical physics letters, 217(5-6), 1994, pp. 544-550
Ab initio calculations on H-2 and N-2 and on the same molecules in the
presence of a Na+ cation are presented. The equilibrium configuration
and the vibrational frequency shift due to the interaction are calcul
ated. The potential energy surfaces are obtained by local osculatory i
nterpolations and extrapolations. The vibrational frequencies are calc
ulated by the Numerov-Cooley method. The direction of the frequency sh
ift is found to be related to the orientation of the diatomic molecule
with respect to the cation. The results are compared with experimenta
l data on induced infrared bands of H-2 and N-2 adsorbed in NaA zeolit
e.