Abstract
An accurate analytic anharmonic potential function for NH 3 is determined by fitting to experimental rovibrational transition data of the 14NH 3, 15NH 3, 14ND 3, 15ND 3, and 14NT 3 isotopic species using the nonrigid invertor Hamiltonian method [V. Špirko, J. Mol. Spectrosc. 101, 30–47 (1983).]. Information from ab initio potential energy calculations is used to obtain a numerically stable and physically meaningful solution to the fitting procedure. From the potential function determined in this study effective geometries are evaluated for the low lying roinversional states of 14NH 3 and 14ND 3. To allow for a quantitative analysis of the inversional dependence of other molecular constants, the roinversional matrix elements 〈 ψ v 2, J, k ( ϱ)|sin 2 n ϑ| ψ′ v 2, J, k ( ϱ)〉 ( ϑ = ϱ − π 2 , ϱ being the inversion angle, and n an integer number) are evaluated for spectroscopically important values of the inversion ( v 2) and rotation ( J, k) quantum numbers.
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