Deperturbation analysis of the A1Π(v = 2) level in the 12C18O isotopologue

M.I. Malicka; S. Ryzner; A.N. Heays; N. de Oliveira; R.W. Field; W. Ubachs; R. Hakalla

doi:10.1016/j.jqsrt.2021.107837

Deperturbation analysis of the A1Π(v = 2) level in the 12C18O isotopologue

M.I. Malicka, S. Ryzner, A.N. Heays, N. de Oliveira, R.W. Field, W. Ubachs, R. Hakalla

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

© 2021 The Author(s)The rotational structure of the A1Π(v = 2) level of 12C18O is re-examined using high-accuracy experimental data comprised of 541 molecular lines obtained by two complementary Fourier-transform techniques. The absorption spectrum of the A1Π – X1Σ+(2, 0) band, in the range 66,500 - 67,650 cm–1, was recorded by the vacuum-ultraviolet FT spectrometer at the DESIRS beamline of the SOLEIL synchrotron. Visible emission spectra of the B1Σ+ – A1Π(0, 2) and C1Σ+ – A1Π(0, 2) bands in the range 19,200 - 20,000 and 24,300 - 24,800 cm–1 were obtained with a Bruker IFS-125HR spectrometer at the University of Rzeszów. The absolute accuracy of line frequencies are 0.01 and 0.005 - 0.01 cm−1, respectively. Results from the B1Σ+ – X1Σ+(0, 0) and C1Σ+ – X1Σ+(0, 0) absorption bands of 12C18O were added to the experimental data set. A deperturbation analysis of A1Π(v = 2) is performed with an effective Hamiltonian and a term-value fitting approach. Accurate molecular constants for A1Π(v = 2) and the e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12) and I1Σ–(v = 3) perturbing levels were determined. Perturbation parameters of the spin-orbit A1Π(v = 2) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] and rotation-electronic (L-uncoupling) A1Π(v = 2) ~ [I1Σ–(v = 3, 4), D1Δ(v = 3)] interactions, were obtained. A significant, indirect influence of the a3Π state on the A1Π state was detected in 12C18O and has therefore been included in the final fit by taking into account the simultaneous a3Π(v = 13) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] ~ A1Π(v = 2) spin-orbit/spin-electronic/L-uncoupling and spin-orbit interactions as well as the a3Π(v = 13) ~ [D1Δ(v = 3), I1Σ–(v = 3)] ~ A1Π(v = 2) spin-orbit and L-uncoupling interactions. This work results in determination of 110 rotational term-values for the A1Π(v = 2) state and its perturbers.

Original language	English
Article number	107837
Journal	Journal of Quantitative Spectroscopy and Radiative Transfer
Volume	273
DOIs	https://doi.org/10.1016/j.jqsrt.2021.107837
Publication status	Published - 1 Oct 2021

Funding

RH is indebted to Professor Colin M. Western (University of Bristol) for his enormous help with implementing the term-value fitting approach method into the development version of the PGOPHER code and for a lot of valuable discussions. RH thanks LASERLAB-EUROPE for support of this research [grant numbers EUH2020-RIP-654148 and EC's-SPF-284464] as well as European Regional Development Fund and the Polish state budget within the framework of the Carpathian Regional Operational Programme [grant number RPPK.01.03.00-18-001/10] through the funding of the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges grant funding from the CAAS ERDF/ESF "Centre of Advanced Applied Sciences" (number CZ.02.1.01/0.0/0.0/16_019/0000778). R.W. Field thanks the US National Science Foundation (grant number CHE-1800410) for support of his research, which includes substantial collaborations. The authors are grateful to the general and technical staff of SOLEIL synchrotron for running the facility and providing beam time under project numbers 20120653 and 20160118. RH is indebted to Professor Colin M. Western (University of Bristol) for his enormous help with implementing the term-value fitting approach method into the development version of the PGOPHER code and for a lot of valuable discussions. RH thanks LASERLAB-EUROPE for support of this research [grant numbers EUH2020-RIP-654148 and EC's-SPF-284464] as well as European Regional Development Fund and the Polish state budget within the framework of the Carpathian Regional Operational Programme [grant number RPPK.01.03.00-18-001/10] through the funding of the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges grant funding from the CAAS ERDF/ESF "Centre of Advanced Applied Sciences" (number CZ.02.1.01/0.0/0.0/16_019/0000778). R.W. Field thanks the US National Science Foundation (grant number CHE-1800410) for support of his research, which includes substantial collaborations. The authors are grateful to the general and technical staff of SOLEIL synchrotron for running the facility and providing beam time under project numbers 20120653 and 20160118.

Funders	Funder number
CAAS ERDF
Centre of Advanced Applied Sciences	CZ.02.1.01/0.0/0.0/16_019/0000778
National Science Foundation	20120653, 20160118, CHE-1800410
University of Bristol	SPF-284464, EUH2020-RIP-654148
European Social Fund
European Regional Development Fund	RPPK.01.03.00-18-001/10

Access to Document

10.1016/j.jqsrt.2021.107837

Persistent URL (handle)

Persistent link

Cite this

@article{aee317b7dafc48c8b5d6fa3f0fab3e92,

title = "Deperturbation analysis of the A1Π(v = 2) level in the 12C18O isotopologue",

abstract = "{\textcopyright} 2021 The Author(s)The rotational structure of the A1Π(v = 2) level of 12C18O is re-examined using high-accuracy experimental data comprised of 541 molecular lines obtained by two complementary Fourier-transform techniques. The absorption spectrum of the A1Π – X1Σ+(2, 0) band, in the range 66,500 - 67,650 cm–1, was recorded by the vacuum-ultraviolet FT spectrometer at the DESIRS beamline of the SOLEIL synchrotron. Visible emission spectra of the B1Σ+ – A1Π(0, 2) and C1Σ+ – A1Π(0, 2) bands in the range 19,200 - 20,000 and 24,300 - 24,800 cm–1 were obtained with a Bruker IFS-125HR spectrometer at the University of Rzesz{\'o}w. The absolute accuracy of line frequencies are 0.01 and 0.005 - 0.01 cm−1, respectively. Results from the B1Σ+ – X1Σ+(0, 0) and C1Σ+ – X1Σ+(0, 0) absorption bands of 12C18O were added to the experimental data set. A deperturbation analysis of A1Π(v = 2) is performed with an effective Hamiltonian and a term-value fitting approach. Accurate molecular constants for A1Π(v = 2) and the e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12) and I1Σ–(v = 3) perturbing levels were determined. Perturbation parameters of the spin-orbit A1Π(v = 2) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] and rotation-electronic (L-uncoupling) A1Π(v = 2) ~ [I1Σ–(v = 3, 4), D1Δ(v = 3)] interactions, were obtained. A significant, indirect influence of the a3Π state on the A1Π state was detected in 12C18O and has therefore been included in the final fit by taking into account the simultaneous a3Π(v = 13) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] ~ A1Π(v = 2) spin-orbit/spin-electronic/L-uncoupling and spin-orbit interactions as well as the a3Π(v = 13) ~ [D1Δ(v = 3), I1Σ–(v = 3)] ~ A1Π(v = 2) spin-orbit and L-uncoupling interactions. This work results in determination of 110 rotational term-values for the A1Π(v = 2) state and its perturbers.",

author = "M.I. Malicka and S. Ryzner and A.N. Heays and {de Oliveira}, N. and R.W. Field and W. Ubachs and R. Hakalla",

year = "2021",

month = oct,

day = "1",

doi = "10.1016/j.jqsrt.2021.107837",

language = "English",

volume = "273",

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

issn = "0022-4073",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Deperturbation analysis of the A1Π(v = 2) level in the 12C18O isotopologue

AU - Malicka, M.I.

AU - Ryzner, S.

AU - Heays, A.N.

AU - de Oliveira, N.

AU - Field, R.W.

AU - Ubachs, W.

AU - Hakalla, R.

PY - 2021/10/1

Y1 - 2021/10/1

N2 - © 2021 The Author(s)The rotational structure of the A1Π(v = 2) level of 12C18O is re-examined using high-accuracy experimental data comprised of 541 molecular lines obtained by two complementary Fourier-transform techniques. The absorption spectrum of the A1Π – X1Σ+(2, 0) band, in the range 66,500 - 67,650 cm–1, was recorded by the vacuum-ultraviolet FT spectrometer at the DESIRS beamline of the SOLEIL synchrotron. Visible emission spectra of the B1Σ+ – A1Π(0, 2) and C1Σ+ – A1Π(0, 2) bands in the range 19,200 - 20,000 and 24,300 - 24,800 cm–1 were obtained with a Bruker IFS-125HR spectrometer at the University of Rzeszów. The absolute accuracy of line frequencies are 0.01 and 0.005 - 0.01 cm−1, respectively. Results from the B1Σ+ – X1Σ+(0, 0) and C1Σ+ – X1Σ+(0, 0) absorption bands of 12C18O were added to the experimental data set. A deperturbation analysis of A1Π(v = 2) is performed with an effective Hamiltonian and a term-value fitting approach. Accurate molecular constants for A1Π(v = 2) and the e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12) and I1Σ–(v = 3) perturbing levels were determined. Perturbation parameters of the spin-orbit A1Π(v = 2) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] and rotation-electronic (L-uncoupling) A1Π(v = 2) ~ [I1Σ–(v = 3, 4), D1Δ(v = 3)] interactions, were obtained. A significant, indirect influence of the a3Π state on the A1Π state was detected in 12C18O and has therefore been included in the final fit by taking into account the simultaneous a3Π(v = 13) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] ~ A1Π(v = 2) spin-orbit/spin-electronic/L-uncoupling and spin-orbit interactions as well as the a3Π(v = 13) ~ [D1Δ(v = 3), I1Σ–(v = 3)] ~ A1Π(v = 2) spin-orbit and L-uncoupling interactions. This work results in determination of 110 rotational term-values for the A1Π(v = 2) state and its perturbers.

AB - © 2021 The Author(s)The rotational structure of the A1Π(v = 2) level of 12C18O is re-examined using high-accuracy experimental data comprised of 541 molecular lines obtained by two complementary Fourier-transform techniques. The absorption spectrum of the A1Π – X1Σ+(2, 0) band, in the range 66,500 - 67,650 cm–1, was recorded by the vacuum-ultraviolet FT spectrometer at the DESIRS beamline of the SOLEIL synchrotron. Visible emission spectra of the B1Σ+ – A1Π(0, 2) and C1Σ+ – A1Π(0, 2) bands in the range 19,200 - 20,000 and 24,300 - 24,800 cm–1 were obtained with a Bruker IFS-125HR spectrometer at the University of Rzeszów. The absolute accuracy of line frequencies are 0.01 and 0.005 - 0.01 cm−1, respectively. Results from the B1Σ+ – X1Σ+(0, 0) and C1Σ+ – X1Σ+(0, 0) absorption bands of 12C18O were added to the experimental data set. A deperturbation analysis of A1Π(v = 2) is performed with an effective Hamiltonian and a term-value fitting approach. Accurate molecular constants for A1Π(v = 2) and the e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12) and I1Σ–(v = 3) perturbing levels were determined. Perturbation parameters of the spin-orbit A1Π(v = 2) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] and rotation-electronic (L-uncoupling) A1Π(v = 2) ~ [I1Σ–(v = 3, 4), D1Δ(v = 3)] interactions, were obtained. A significant, indirect influence of the a3Π state on the A1Π state was detected in 12C18O and has therefore been included in the final fit by taking into account the simultaneous a3Π(v = 13) ~ [e3Σ–(v = 4), d3Δ(v = 7), aʹ3Σ+(v = 12)] ~ A1Π(v = 2) spin-orbit/spin-electronic/L-uncoupling and spin-orbit interactions as well as the a3Π(v = 13) ~ [D1Δ(v = 3), I1Σ–(v = 3)] ~ A1Π(v = 2) spin-orbit and L-uncoupling interactions. This work results in determination of 110 rotational term-values for the A1Π(v = 2) state and its perturbers.

U2 - 10.1016/j.jqsrt.2021.107837

DO - 10.1016/j.jqsrt.2021.107837

M3 - Article

SN - 0022-4073

VL - 273

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

M1 - 107837

ER -

Deperturbation analysis of the A1Π(v = 2) level in the 12C18O isotopologue

Abstract

Funding

Access to Document

Persistent URL (handle)

Fingerprint

Cite this