Theoretical Rotation-Vibration Energies of X~ 3 B 1 NH 2 +

ISSN： 0022-2852

Source： Journal of Molecular Spectroscopy, Vol.181, Iss.1, 1997-01, pp. : 207-214

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Abstract

The present work reports rotation-vibration energies for the electronic ground state X~ 3 B 1 of the amidogen ion, NH 2 + , predicted by means of the MORBID Hamiltonian and computer program (see P. Jensen in "Molecules in the Stellar Environment" (U. G. Jorgensen, Ed.), Lecture Notes in Physics, No. 428. Springer-Verlag, Berlin, 1994, and references therein). The predictions are based on a potential energy function obtained by Barclay et al. ( J. Chem. Phys. 99, 9709-9719 (1993)) in a least-squares fit to the available high-resolution rotation-vibration data for X~ 3 B 1 NH 2 + (M. Okumura, B. D. Rehfuss, B. M. Dinelli, M. G. Bawendi, and T. Oka, J. Chem. Phys. 90, 5918-5923 (1989); Y. Kabbadj, T. R. Huet, D. Uy, and T. Oka, J. Mol. Spectrosc. 175, 277-288 (1996)). We hope that the predicted energies will facilitate the assignment of further rotation-vibration transitions of this interesting, extremely floppy molecule. Further, we give a detailed discussion of the correlation between the linear-molecule and the bent-molecule quantum numbers which have been used in the literature to label the energy levels of the quasilinear NH 2 + ion.