Analysis of high temperature ammonia spectra from 780 to 2100 cm

N.F. Zobov; S.V. Shirin; R.I. Ovsyannikov; O.L. Polyansky; S.N. Yurchenko; R.J. Barber; J. Tennyson; R.J. Hargreaves; P.F. Bernath

doi:10.1016/j.jms.2011.05.003

Analysis of high temperature ammonia spectra from 780 to 2100 cm

N.F. Zobov, S.V. Shirin, R.I. Ovsyannikov, O.L. Polyansky, S.N. Yurchenko, R.J. Barber, J. Tennyson, R.J. Hargreaves, P.F. Bernath

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A recently-recorded set [Hargreaves et al., Astrophys. J., in press] of Fourier transform emission spectra of hot ammonia is analyzed using a variational line list. Approximately 3350 lines are newly assigned to mainly hot bands from vibrational states as high as v = 2. 431 new energy levels of these states are experimentally determined, considerably extending the range of known rotationally-excited states. Comparisons with a recent study of high J levels in the ground and first vibrational states [Yu et al., J. Chem. Phys., 133 (2010) 174317] suggests that while the line assignments presented in that work are correct, their energy level predictions suffer from problems associated with the use of very high-order perturbation series in the effective Hamiltonian. It is suggested that variational calculations provide a more stable method for analyzing spectra involving highly-excited states of ammonia.

Original language	English
Pages (from-to)	104-108
Number of pages	5
Journal	JOURNAL OF MOLECULAR SPECTROSCOPY
Volume	269
Issue number	1
DOIs	https://doi.org/10.1016/j.jms.2011.05.003
Publication status	Published - 1 Sept 2011

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10.1016/j.jms.2011.05.003

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title = "Analysis of high temperature ammonia spectra from 780 to 2100 cm",

abstract = "A recently-recorded set [Hargreaves et al., Astrophys. J., in press] of Fourier transform emission spectra of hot ammonia is analyzed using a variational line list. Approximately 3350 lines are newly assigned to mainly hot bands from vibrational states as high as v = 2. 431 new energy levels of these states are experimentally determined, considerably extending the range of known rotationally-excited states. Comparisons with a recent study of high J levels in the ground and first vibrational states [Yu et al., J. Chem. Phys., 133 (2010) 174317] suggests that while the line assignments presented in that work are correct, their energy level predictions suffer from problems associated with the use of very high-order perturbation series in the effective Hamiltonian. It is suggested that variational calculations provide a more stable method for analyzing spectra involving highly-excited states of ammonia.",

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T1 - Analysis of high temperature ammonia spectra from 780 to 2100 cm

AU - Zobov, N.F.

AU - Shirin, S.V.

AU - Ovsyannikov, R.I.

AU - Polyansky, O.L.

AU - Yurchenko, S.N.

AU - Barber, R.J.

AU - Tennyson, J.

AU - Hargreaves, R.J.

AU - Bernath, P.F.

PY - 2011/9/1

Y1 - 2011/9/1

N2 - A recently-recorded set [Hargreaves et al., Astrophys. J., in press] of Fourier transform emission spectra of hot ammonia is analyzed using a variational line list. Approximately 3350 lines are newly assigned to mainly hot bands from vibrational states as high as v = 2. 431 new energy levels of these states are experimentally determined, considerably extending the range of known rotationally-excited states. Comparisons with a recent study of high J levels in the ground and first vibrational states [Yu et al., J. Chem. Phys., 133 (2010) 174317] suggests that while the line assignments presented in that work are correct, their energy level predictions suffer from problems associated with the use of very high-order perturbation series in the effective Hamiltonian. It is suggested that variational calculations provide a more stable method for analyzing spectra involving highly-excited states of ammonia.

AB - A recently-recorded set [Hargreaves et al., Astrophys. J., in press] of Fourier transform emission spectra of hot ammonia is analyzed using a variational line list. Approximately 3350 lines are newly assigned to mainly hot bands from vibrational states as high as v = 2. 431 new energy levels of these states are experimentally determined, considerably extending the range of known rotationally-excited states. Comparisons with a recent study of high J levels in the ground and first vibrational states [Yu et al., J. Chem. Phys., 133 (2010) 174317] suggests that while the line assignments presented in that work are correct, their energy level predictions suffer from problems associated with the use of very high-order perturbation series in the effective Hamiltonian. It is suggested that variational calculations provide a more stable method for analyzing spectra involving highly-excited states of ammonia.

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Analysis of high temperature ammonia spectra from 780 to 2100 cm

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