Ro–vibrational analysis of the 12C2H2D2-cis molecule spectra in the region of 1150–1450 cm−1: The ν12, ν3, 2ν10 and ν8+ν10 bands

Abstract

High–resolution infrared spectra of the ¹²C₂H₂D₂-cis molecule were analyzed in the region of 1150–1450 cm⁻¹, where the strongly interacting ν₁₂(B₁), ν₃(A₁), 2ν₁₀(A₁) and ν₈+ν₁₀(A₂) bands are located. For these four bands 5594 transitions with maximum values of quantum numbers J^max=50 and K_a ^max=21 were assigned. This number is more than 2.7 times higher than in previous studies; transitions of the ν₃ and ν₈+ν₁₀ bands have been assigned for the first time. The obtained information was used in the weighted fit with the goal to determine parameters of the effective Hamiltonian. The obtained set of 89 varied parameters reproduces the 1546 initial ro–vibrational energies (5594 transitions) with the d_rms=2.59×10⁻⁴ cm⁻¹. A list of the assigned transitions is presented as the Supplementary material.

Original language	English
Article number	107021
Journal	Journal of Quantitative Spectroscopy and Radiative Transfer
Volume	250
DOIs	https://doi.org/10.1016/j.jqsrt.2020.107021
Publication status	Published - 1 Jul 2020

Keywords

CHD-сis ethylene
Ground vibrational state
High-resolution spectra
Spectroscopic parameters

ASJC Scopus subject areas

Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy

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10.1016/j.jqsrt.2020.107021

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Ulenikov, O. N., Gromova, O. V., Bekhtereva, E. S., Konova, Y. V., Kakaulin, A. N., Sydow, C., & Bauerecker, S. (2020). Ro–vibrational analysis of the ¹²C₂H₂D₂-cis molecule spectra in the region of 1150–1450 cm⁻¹: The ν₁₂, ν₃, 2ν₁₀ and ν₈+ν₁₀ bands. Journal of Quantitative Spectroscopy and Radiative Transfer, 250, [107021]. https://doi.org/10.1016/j.jqsrt.2020.107021

Ro–vibrational analysis of the ¹²C₂H₂D₂-cis molecule spectra in the region of 1150–1450 cm⁻¹ : The ν₁₂, ν₃, 2ν₁₀ and ν₈+ν₁₀ bands. / Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Konova, Yu V.; Kakaulin, A. N.; Sydow, C.; Bauerecker, S.

In: Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 250, 107021, 01.07.2020.

Research output: Contribution to journal › Article

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title = "Ro–vibrational analysis of the 12C2H2D2-cis molecule spectra in the region of 1150–1450 cm−1: The ν12, ν3, 2ν10 and ν8+ν10 bands",

abstract = "High–resolution infrared spectra of the 12C2H2D2-cis molecule were analyzed in the region of 1150–1450 cm−1, where the strongly interacting ν12(B1), ν3(A1), 2ν10(A1) and ν8+ν10(A2) bands are located. For these four bands 5594 transitions with maximum values of quantum numbers Jmax=50 and Ka max=21 were assigned. This number is more than 2.7 times higher than in previous studies; transitions of the ν3 and ν8+ν10 bands have been assigned for the first time. The obtained information was used in the weighted fit with the goal to determine parameters of the effective Hamiltonian. The obtained set of 89 varied parameters reproduces the 1546 initial ro–vibrational energies (5594 transitions) with the drms=2.59×10−4 cm−1. A list of the assigned transitions is presented as the Supplementary material.",

keywords = "CHD-сis ethylene, Ground vibrational state, High-resolution spectra, Spectroscopic parameters",

author = "Ulenikov, {O. N.} and Gromova, {O. V.} and Bekhtereva, {E. S.} and Konova, {Yu V.} and Kakaulin, {A. N.} and C. Sydow and S. Bauerecker",

year = "2020",

month = jul,

day = "1",

doi = "10.1016/j.jqsrt.2020.107021",

language = "English",

volume = "250",

journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",

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T2 - The ν12, ν3, 2ν10 and ν8+ν10 bands

AU - Ulenikov, O. N.

AU - Gromova, O. V.

AU - Bekhtereva, E. S.

AU - Konova, Yu V.

AU - Kakaulin, A. N.

AU - Sydow, C.

AU - Bauerecker, S.

PY - 2020/7/1

Y1 - 2020/7/1

N2 - High–resolution infrared spectra of the 12C2H2D2-cis molecule were analyzed in the region of 1150–1450 cm−1, where the strongly interacting ν12(B1), ν3(A1), 2ν10(A1) and ν8+ν10(A2) bands are located. For these four bands 5594 transitions with maximum values of quantum numbers Jmax=50 and Ka max=21 were assigned. This number is more than 2.7 times higher than in previous studies; transitions of the ν3 and ν8+ν10 bands have been assigned for the first time. The obtained information was used in the weighted fit with the goal to determine parameters of the effective Hamiltonian. The obtained set of 89 varied parameters reproduces the 1546 initial ro–vibrational energies (5594 transitions) with the drms=2.59×10−4 cm−1. A list of the assigned transitions is presented as the Supplementary material.

AB - High–resolution infrared spectra of the 12C2H2D2-cis molecule were analyzed in the region of 1150–1450 cm−1, where the strongly interacting ν12(B1), ν3(A1), 2ν10(A1) and ν8+ν10(A2) bands are located. For these four bands 5594 transitions with maximum values of quantum numbers Jmax=50 and Ka max=21 were assigned. This number is more than 2.7 times higher than in previous studies; transitions of the ν3 and ν8+ν10 bands have been assigned for the first time. The obtained information was used in the weighted fit with the goal to determine parameters of the effective Hamiltonian. The obtained set of 89 varied parameters reproduces the 1546 initial ro–vibrational energies (5594 transitions) with the drms=2.59×10−4 cm−1. A list of the assigned transitions is presented as the Supplementary material.

KW - CHD-сis ethylene

KW - Ground vibrational state

KW - High-resolution spectra

KW - Spectroscopic parameters

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