TY - JOUR
T1 - On the direct determination of analytical diatomic potential energy functions from spectroscopic data
T2 - the X 1∑+ electronic states of NaF, LiI, CS, and SiS
AU - Coxon, John A.
AU - Hajigeorgiou, Photos G.
PY - 1992/11/15
Y1 - 1992/11/15
N2 - Line positions available in the literature for vibrational-rotational and pure rotational transitions have been employed to determine accurate effective potential energy curves for the ground electronic states of 23Na19F and 7Li127I, and Born-Oppenheimer potentials and associated radial functions describing Born-Oppenheimer breakdown corrections for CS and SiS. In each case, a small number of fitted parameters represents the entire data to within the measurement accuracies. Rotational and centrifugal distortion constants are calculated a posteriori through perturbation theory. For SiS, the results are compared with those of a recent analysis by Ogilvie, and it is found that eigenvalues calculated by numerical solution of the radial equation with effective Hamiltonians defined by the present results are greatly improved over those calculated from Hamiltonians defined by Ogilvie's parameters.
AB - Line positions available in the literature for vibrational-rotational and pure rotational transitions have been employed to determine accurate effective potential energy curves for the ground electronic states of 23Na19F and 7Li127I, and Born-Oppenheimer potentials and associated radial functions describing Born-Oppenheimer breakdown corrections for CS and SiS. In each case, a small number of fitted parameters represents the entire data to within the measurement accuracies. Rotational and centrifugal distortion constants are calculated a posteriori through perturbation theory. For SiS, the results are compared with those of a recent analysis by Ogilvie, and it is found that eigenvalues calculated by numerical solution of the radial equation with effective Hamiltonians defined by the present results are greatly improved over those calculated from Hamiltonians defined by Ogilvie's parameters.
UR - http://www.scopus.com/inward/record.url?scp=21144473874&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(92)80206-B
DO - 10.1016/0301-0104(92)80206-B
M3 - Article
AN - SCOPUS:21144473874
SN - 0301-0104
VL - 167
SP - 327
EP - 340
JO - Chemical Physics
JF - Chemical Physics
IS - 3
ER -