Abstract
We describe a technique for automated identification of experimental vibrational–rotational molecular spectra, which is based on variational calculations. The proposed technique is used to analyze the experimental spectra of triatomic molecules H2O and HDO. This technique significantly accelerates processing and analysis of experimental data and drastically improves accuracy and quality of the results obtained. The possibility of applying this technique for analyzing spectra of other polyatomic molecules is discussed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
O. L. Polyansky, J. Mol. Spectr., 112, 79 (1985).
J. Tennyson, J. R. Henderson, and N. G. Fulton, Comp. Phys. Commun., 86, 175 (1995).
J. Tennyson, S. Miller, and C. Rurt Le Sueur, Comp. Phys. Commun., 75, 339 (1993).
O. L. Polyansky, N. F. Zobov, J. Tennyson, S. Viti, P. F. Bernath, and L. Wallace, Science, 277, 346 (1997).
N. F. Zobov, D. Belmiloud, O. L. Polyansky, J. Tennyson, S. V. Shirin, M. Carleer, A. Jenouvrier, A. C. Vandaele, P. F. Bernath, M. F. Merienne, and R. Colin, J. Chem. Phys., 113, 1546 2000).
N. F. Zobov, O. L. Polyansky, J. Tennyson, S. V. Shirin, R. Nassar, T. Hirao, T. İmajo, P. F. Bernath, and L. Wallace, Astrophys. J., 530, 994 (2000).
P. A. Braun and A. A. Kiselev, Introduction to the Theory of Molecular Spectra [in Russian], Leningrad Univ. Press, Leningrad (1983).
H. Partridge and D.W. Schwenke, J. Chem. Phys., 106, 4618 (1997).
N. F. Zobov, O. L. Polyansky, C.R. Le Sueur, and J. Tennyson, Chem. Phys. Lett., 260, 381 (1996).
W. Gabriel, E.-A. Reinsch, P. Rosmus, S. Carter, and N. C. Handy, J. Chem. Phys., 99, 897 (1993).
O. L. Polyansky, N. F. Zobov, S. Viti, J. Tennyson, P. F. Bernath, and L. Wallace, J. Mol. Spectr., 186, 422 (1997).
N. F. Zobov, O. L. Polyansky, J. Tennyson, J. A. Lotoski, P. Colarusso, K.Q. Zhang, and P. F. Bernath, J. Mol. Spectr., 193, 118 (1999).
O. L. Polyansky, N. F. Zobov, J. Tennyson, S. Viti, P. F. Bernath, and L. Wallace, Astrophys. J. Lett., 489, 205 (1997).
M. Carleer, A. Jenouvrier, Vandaele A.-C., P. F. Bernath, Marienne M. F., R. Colin, N. F. Zobov, O. L. Polyansky, J. Tennyson, and V. A. Savin, J. Chem. Phys., 111, 2444 (1999).
O. L. Polyansky, N. F. Zobov, S. Viti, and J. Tennyson, J. Mol. Spectr., 189, 291 (1998).
F. Banker, Symmetry of Molecules and Molecular Spectroscopy [in Russian], Moscow (1981).
N. F. Zobov, O. L. Polyansky, V. A. Savin, and S. V. Shirin, Opt. Atmos. Okeana, 13, No. 12, 1107 (2000).
J.-M. Flaud, C. Camy-Peyret, J.-Y. Mandin, J.-P. Chevillard, J. W. Brault, D. A. Ramsay, M. Vervloet, and J. Chauville, J. Mol. Spectr., 113, 208 (1985).
J.-Y. Mandin, J.-P. Chevillard, C. Camy-Peyret, J.-M. Flaud, and J. W. Brault, J. Mol. Spectr., 116, 167 (1986).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Shirin, S.V., Zobov, N.F., Savin, V.A. et al. Automated Technique for Identifying Experimental Vibrational–Rotational Molecular Spectra Based on Variational Calculations. Radiophysics and Quantum Electronics 44, 878–884 (2001). https://doi.org/10.1023/A:1014215914505
Issue Date:
DOI: https://doi.org/10.1023/A:1014215914505