An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data.
Two types of combined-isotopologue analysis have been performed on an extensive spectroscopic data set for ground-state N2 involving levels up to v=19, which is bound by half the well depth. Both a conventional Dunham-type analysis and a direct-potential-fit (DPF) analysis represent the data within (on average) the estimated experimental uncertainties. However, the Dunham-type parameters do not yield realistic predictions outside the range of the data used in the analysis, while the potential function obtained from the DPF treatment yields quantum mechanical accuracy over the data region and realistic predictions of the energies and properties of unobserved higher vibrational levels. Our DPF analysis also introduces a compact new analytic potential function form which incorporates the two leading inverse-power terms in the long-range potential.
Le Roy
Robert J
RJ
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada. leroy@uwaterloo.ca
Huang
Yiye
Y
Jary
Calvin
C