A numerical test of analytical methods for reduction of IR and MW spectra of NaCl chi1sigma+ to parameters of radial functions.
Two methods for direct inversion of IR and MW spectra of diatomic molecules--a deformational self-consistent procedure (DS-cP) and a computer program RADIATOM based on hypervirial perturbation theory are tested numerically. The test calculations for NaCl chi1sigma+ confirm that the RADIATOM program does not produce sufficiently accurate radial parameters and energy term values for their export to other utilities employed in the spectral analysis of diatomic systems.
Coxon
John A
JA
Department of Chemistry, Dalhousie University, Halifax, NS, Canada B3H 4J3.
Molski
Marcin
M
D000465:Algorithms; D008872:Microwaves; D015233:Models, Statistical; D012965:Sodium Chloride / Q000032:analysis* / Q000737:chemistry; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*
D012965:Sodium Chloride