Centrifugal distortion analysis for the bent isomer of N2OHF

S. G. Kukolich; D. J. Pauley

doi:10.1016/0301-0104(89)80185-5

Centrifugal distortion analysis for the bent isomer of N₂OHF

S. G. Kukolich, D. J. Pauley

Chemistry and Biochemistry

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

21 Scopus citations

Abstract

Six previously unobserved lines for the bent form of NNO-HF (O...H hydrogen bonded) were measured using a pulsed-beam, Fourier-transform spectrometer. These lines, together with earlier data, were fitted to obtain the rotational constants and a limited set of quartic distortion constants using a Watson-type Hamiltonian in the I_r representation. The results of the fit are: A+Δ _K=26322.32(32) MHz, B=2720.93(10) MHz, C=2438.72 (10) MHz, Δ_J=60.3(11) kHz, Δ_JK=-3.077(15) MHz, δ_J= 13.1(10) kHz and δ_K= 314 (47) kHz. The errors in line frequencies calculated with this extended set of parameters are two orders of magnitude smaller than errors obtained using only rigid rotor parameters. The vibrationally averaged structure and force constants for the R_c.m. stretching vibration and an in-plane-bending vibration were calculated using the rotational constants and distortion constants. It was found that Δ_J (or D_J) depends primarily on f_RR^-1, so that earlier analyses involvi Δ_J or D_J were reasonably accurate.

Original language	English (US)
Pages (from-to)	403-408
Number of pages	6
Journal	Chemical Physics
Volume	131
Issue number	2-3
DOIs	https://doi.org/10.1016/0301-0104(89)80185-5
State	Published - Mar 15 1989

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(89)80185-5

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@article{4a69be3e3f034857b1e7b720f2633c23,

title = "Centrifugal distortion analysis for the bent isomer of N2OHF",

abstract = "Six previously unobserved lines for the bent form of NNO-HF (O...H hydrogen bonded) were measured using a pulsed-beam, Fourier-transform spectrometer. These lines, together with earlier data, were fitted to obtain the rotational constants and a limited set of quartic distortion constants using a Watson-type Hamiltonian in the Ir representation. The results of the fit are: A+Δ K=26322.32(32) MHz, B=2720.93(10) MHz, C=2438.72 (10) MHz, ΔJ=60.3(11) kHz, ΔJK=-3.077(15) MHz, δJ= 13.1(10) kHz and δK= 314 (47) kHz. The errors in line frequencies calculated with this extended set of parameters are two orders of magnitude smaller than errors obtained using only rigid rotor parameters. The vibrationally averaged structure and force constants for the Rc.m. stretching vibration and an in-plane-bending vibration were calculated using the rotational constants and distortion constants. It was found that ΔJ (or DJ) depends primarily on fRR-1, so that earlier analyses involvi ΔJ or DJ were reasonably accurate.",

author = "Kukolich, {S. G.} and Pauley, {D. J.}",

note = "Funding Information: The apparatusf or this work was constructedw ith funds from the National Science Foundation. We thank Roger Bumgarner for considerable help in obtaining the rotational and distortion constants from the data and for help in measuringt he transitions.",

year = "1989",

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doi = "10.1016/0301-0104(89)80185-5",

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AU - Kukolich, S. G.

AU - Pauley, D. J.

N1 - Funding Information: The apparatusf or this work was constructedw ith funds from the National Science Foundation. We thank Roger Bumgarner for considerable help in obtaining the rotational and distortion constants from the data and for help in measuringt he transitions.

PY - 1989/3/15

Y1 - 1989/3/15

N2 - Six previously unobserved lines for the bent form of NNO-HF (O...H hydrogen bonded) were measured using a pulsed-beam, Fourier-transform spectrometer. These lines, together with earlier data, were fitted to obtain the rotational constants and a limited set of quartic distortion constants using a Watson-type Hamiltonian in the Ir representation. The results of the fit are: A+Δ K=26322.32(32) MHz, B=2720.93(10) MHz, C=2438.72 (10) MHz, ΔJ=60.3(11) kHz, ΔJK=-3.077(15) MHz, δJ= 13.1(10) kHz and δK= 314 (47) kHz. The errors in line frequencies calculated with this extended set of parameters are two orders of magnitude smaller than errors obtained using only rigid rotor parameters. The vibrationally averaged structure and force constants for the Rc.m. stretching vibration and an in-plane-bending vibration were calculated using the rotational constants and distortion constants. It was found that ΔJ (or DJ) depends primarily on fRR-1, so that earlier analyses involvi ΔJ or DJ were reasonably accurate.

AB - Six previously unobserved lines for the bent form of NNO-HF (O...H hydrogen bonded) were measured using a pulsed-beam, Fourier-transform spectrometer. These lines, together with earlier data, were fitted to obtain the rotational constants and a limited set of quartic distortion constants using a Watson-type Hamiltonian in the Ir representation. The results of the fit are: A+Δ K=26322.32(32) MHz, B=2720.93(10) MHz, C=2438.72 (10) MHz, ΔJ=60.3(11) kHz, ΔJK=-3.077(15) MHz, δJ= 13.1(10) kHz and δK= 314 (47) kHz. The errors in line frequencies calculated with this extended set of parameters are two orders of magnitude smaller than errors obtained using only rigid rotor parameters. The vibrationally averaged structure and force constants for the Rc.m. stretching vibration and an in-plane-bending vibration were calculated using the rotational constants and distortion constants. It was found that ΔJ (or DJ) depends primarily on fRR-1, so that earlier analyses involvi ΔJ or DJ were reasonably accurate.

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Centrifugal distortion analysis for the bent isomer of N₂OHF

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