VUV–VIS FT spectroscopy of the rare 13C18O isotopologue of carbon monoxide: Analysis of the A1Π(v = 1) multiply-perturbed level

Stanisław Ryzner; Marzena I. Malicka; Alan N. Heays; Robert W. Field; Nelson de Oliveira; Wojciech Szajna; Wim Ubachs; Rafał Hakalla

doi:10.1016/j.saa.2022.121367

VUV–VIS FT spectroscopy of the rare ¹³C¹⁸O isotopologue of carbon monoxide: Analysis of the A¹Π(v = 1) multiply-perturbed level

Stanisław Ryzner, Marzena I. Malicka, Alan N. Heays, Robert W. Field, Nelson de Oliveira, Wojciech Szajna, Wim Ubachs, Rafał Hakalla^*

^*Corresponding author for this work

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

Abstract

Ro-vibronic spectra of the ¹³C¹⁸O carbon monoxide isotopologue were obtained with (i) emission spectroscopy in the visible region using a Bruker IFS 125HR spectrometer (University of Rzeszów) and (ii) vacuum-ultraviolet absorption spectroscopy using the wave-front-division spectrometer on the DESIRS beamline of the SOLEIL synchrotron. A deperturbation analysis of the ¹³C¹⁸O A¹Π(v = 1) level was conducted from 598 observed transitions from the B¹Σ⁺ - A¹Π(0, 1), C¹Σ⁺ - A¹Π(0, 1), A¹Π - X¹Σ⁺(1, 0), B¹Σ⁺ - X¹Σ⁺(0, 0), C¹Σ⁺ - X¹Σ⁺(0, 0), I¹Σ^– - X¹Σ⁺(2, 0) bands and five further nominally forbidden bands. An effective Hamiltonian and term-value fitting analysis was implemented. Consequently, 135 parameters were floated: 23 molecular parameters, including molecular constants for A¹Π(v = 1), I¹Σ^–(v = 2), d³Δ(v = 6), e³Σ^–(v = 3) and D¹Δ(v = 1); rotation-electronic (L-uncoupling) mixing of A¹Π(v = 1) ∼ [D¹Δ(v = 1), I¹Σ^–(v = 1), I¹Σ^–(v = 2)] and spin–orbit interaction parameters for A¹Π(v = 1) ∼ [d³Δ(v = 6), e³Σ^–(v = 3), aʹ³Σ⁺(v = 11)]; the spin–orbit/spin-electronic/L-uncoupling a³Π(v = 12) ∼ d³Δ(v = 5) and spin–orbit a³Π(v = 12) ∼ [D¹Δ(v = 1), I¹Σ^–(v = 2)] perturbation parameters; as well as 112 ro-vibronic term values of B¹Σ⁺(v = 0) up to J = 50 and C¹Σ⁺(v = 0) up to J = 60. The significant, indirect a³Π(v = 12) ∼ [e³Σ^–(v = 2, 3), d³Δ(v = 5, 6)] ∼ A¹Π(v = 1) spin–orbit/spin-electronic/L-uncoupling interaction and a³Π(v = 12) ∼ [I¹Σ^–(v = 2), D¹Δ(v = 1)] ∼ A¹Π(v = 1) spin–orbit/L-uncoupling interaction were detected and analysed. Thus, this study, using modern experimental methods and deperturbation analysis, leads to a much improved description in terms of molecular constants and interaction parameters, compared to previous studies of the A¹Π(v = 1) energy region in the ¹³C¹⁸O isotopologue. This research is a continuation of the studies on the A¹Π state and its numerous perturbers in the CO isotopologues made by our team.

Original language	English
Article number	121367
Pages (from-to)	1-16
Number of pages	16
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	279
Early online date	18 May 2022
DOIs	https://doi.org/10.1016/j.saa.2022.121367
Publication status	Published - 15 Oct 2022

Bibliographical note

Funding Information:
RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC’s-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118.

Funding Information:
We dedicate this work to the memory of Professor Colin M. Western (University of Bristol), expert in high-resolution molecular spectroscopy, for his outstanding service to the international spectroscopic community in making available the PGOPHER program for analysing spectra in terms of effective Hamiltonians. RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC's-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118.

Publisher Copyright:
© 2022 The Author(s)

Funding

RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC’s-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118. We dedicate this work to the memory of Professor Colin M. Western (University of Bristol), expert in high-resolution molecular spectroscopy, for his outstanding service to the international spectroscopic community in making available the PGOPHER program for analysing spectra in terms of effective Hamiltonians. RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC's-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118.

Keywords

CO AΠ(v = 1) multiply-perturbed level
Carbon monoxide
CO
Deperturbation analysis
High-resolution spectra
Spin-orbit and spin-electronic and rotation-electronic (L-uncoupling) and spin-spin interactions
VIS-FT emission spectroscopy
VUV-FT absorption and synchrotron spectroscopy

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10.1016/j.saa.2022.121367

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Cite this

Ryzner, S., Malicka, M. I., Heays, A. N., Field, R. W., de Oliveira, N., Szajna, W., Ubachs, W., & Hakalla, R. (2022). VUV–VIS FT spectroscopy of the rare ¹³C¹⁸O isotopologue of carbon monoxide: Analysis of the A¹Π(v = 1) multiply-perturbed level. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 279, 1-16. Article 121367. https://doi.org/10.1016/j.saa.2022.121367

@article{87f631e084dc492a941edf576b6f3598,

title = "VUV–VIS FT spectroscopy of the rare 13C18O isotopologue of carbon monoxide: Analysis of the A1Π(v = 1) multiply-perturbed level",

abstract = "Ro-vibronic spectra of the 13C18O carbon monoxide isotopologue were obtained with (i) emission spectroscopy in the visible region using a Bruker IFS 125HR spectrometer (University of Rzesz{\'o}w) and (ii) vacuum-ultraviolet absorption spectroscopy using the wave-front-division spectrometer on the DESIRS beamline of the SOLEIL synchrotron. A deperturbation analysis of the 13C18O A1Π(v = 1) level was conducted from 598 observed transitions from the B1Σ+ - A1Π(0, 1), C1Σ+ - A1Π(0, 1), A1Π - X1Σ+(1, 0), B1Σ+ - X1Σ+(0, 0), C1Σ+ - X1Σ+(0, 0), I1Σ– - X1Σ+(2, 0) bands and five further nominally forbidden bands. An effective Hamiltonian and term-value fitting analysis was implemented. Consequently, 135 parameters were floated: 23 molecular parameters, including molecular constants for A1Π(v = 1), I1Σ–(v = 2), d3Δ(v = 6), e3Σ–(v = 3) and D1Δ(v = 1); rotation-electronic (L-uncoupling) mixing of A1Π(v = 1) ∼ [D1Δ(v = 1), I1Σ–(v = 1), I1Σ–(v = 2)] and spin–orbit interaction parameters for A1Π(v = 1) ∼ [d3Δ(v = 6), e3Σ–(v = 3), aʹ3Σ+(v = 11)]; the spin–orbit/spin-electronic/L-uncoupling a3Π(v = 12) ∼ d3Δ(v = 5) and spin–orbit a3Π(v = 12) ∼ [D1Δ(v = 1), I1Σ–(v = 2)] perturbation parameters; as well as 112 ro-vibronic term values of B1Σ+(v = 0) up to J = 50 and C1Σ+(v = 0) up to J = 60. The significant, indirect a3Π(v = 12) ∼ [e3Σ–(v = 2, 3), d3Δ(v = 5, 6)] ∼ A1Π(v = 1) spin–orbit/spin-electronic/L-uncoupling interaction and a3Π(v = 12) ∼ [I1Σ–(v = 2), D1Δ(v = 1)] ∼ A1Π(v = 1) spin–orbit/L-uncoupling interaction were detected and analysed. Thus, this study, using modern experimental methods and deperturbation analysis, leads to a much improved description in terms of molecular constants and interaction parameters, compared to previous studies of the A1Π(v = 1) energy region in the 13C18O isotopologue. This research is a continuation of the studies on the A1Π state and its numerous perturbers in the CO isotopologues made by our team.",

keywords = "CO AΠ(v = 1) multiply-perturbed level, Carbon monoxide, CO, Deperturbation analysis, High-resolution spectra, Spin-orbit and spin-electronic and rotation-electronic (L-uncoupling) and spin-spin interactions, VIS-FT emission spectroscopy, VUV-FT absorption and synchrotron spectroscopy",

author = "Stanis{\l}aw Ryzner and Malicka, {Marzena I.} and Heays, {Alan N.} and Field, {Robert W.} and {de Oliveira}, Nelson and Wojciech Szajna and Wim Ubachs and Rafa{\l} Hakalla",

note = "Funding Information: RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC{\textquoteright}s-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzesz{\'o}w. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118. Funding Information: We dedicate this work to the memory of Professor Colin M. Western (University of Bristol), expert in high-resolution molecular spectroscopy, for his outstanding service to the international spectroscopic community in making available the PGOPHER program for analysing spectra in terms of effective Hamiltonians. RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC's-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzesz{\'o}w. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118. Publisher Copyright: {\textcopyright} 2022 The Author(s)",

year = "2022",

month = oct,

day = "15",

doi = "10.1016/j.saa.2022.121367",

language = "English",

volume = "279",

pages = "1--16",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

}

Ryzner, S, Malicka, MI, Heays, AN, Field, RW, de Oliveira, N, Szajna, W, Ubachs, W & Hakalla, R 2022, 'VUV–VIS FT spectroscopy of the rare ¹³C¹⁸O isotopologue of carbon monoxide: Analysis of the A¹Π(v = 1) multiply-perturbed level', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 279, 121367, pp. 1-16. https://doi.org/10.1016/j.saa.2022.121367

VUV–VIS FT spectroscopy of the rare ¹³C¹⁸O isotopologue of carbon monoxide: Analysis of the A¹Π(v = 1) multiply-perturbed level. / Ryzner, Stanisław; Malicka, Marzena I.; Heays, Alan N. et al.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 279, 121367, 15.10.2022, p. 1-16.

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

TY - JOUR

T1 - VUV–VIS FT spectroscopy of the rare 13C18O isotopologue of carbon monoxide

T2 - Analysis of the A1Π(v = 1) multiply-perturbed level

AU - Ryzner, Stanisław

AU - Malicka, Marzena I.

AU - Heays, Alan N.

AU - Field, Robert W.

AU - de Oliveira, Nelson

AU - Szajna, Wojciech

AU - Ubachs, Wim

AU - Hakalla, Rafał

N1 - Funding Information: RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC’s-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118. Funding Information: We dedicate this work to the memory of Professor Colin M. Western (University of Bristol), expert in high-resolution molecular spectroscopy, for his outstanding service to the international spectroscopic community in making available the PGOPHER program for analysing spectra in terms of effective Hamiltonians. RH thanks LASERLAB-EUROPE for support of this research [grants: EUH2020-RIP-654148 and EC's-SPF-284464]. SR, RH and WSz are gratitude to the 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] for funding the Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge of the University of Rzeszów. AH acknowledges support by grants no. 19-03314S of the Czech Science Foundation and ERDF/ESF “Centre of Advanced Applied Sciences” (No. CZ.02.1.01/0.0/0.0/16_019/0000778). RWF 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 their support under project numbers 20120653 and 20160118. Publisher Copyright: © 2022 The Author(s)

PY - 2022/10/15

Y1 - 2022/10/15

N2 - Ro-vibronic spectra of the 13C18O carbon monoxide isotopologue were obtained with (i) emission spectroscopy in the visible region using a Bruker IFS 125HR spectrometer (University of Rzeszów) and (ii) vacuum-ultraviolet absorption spectroscopy using the wave-front-division spectrometer on the DESIRS beamline of the SOLEIL synchrotron. A deperturbation analysis of the 13C18O A1Π(v = 1) level was conducted from 598 observed transitions from the B1Σ+ - A1Π(0, 1), C1Σ+ - A1Π(0, 1), A1Π - X1Σ+(1, 0), B1Σ+ - X1Σ+(0, 0), C1Σ+ - X1Σ+(0, 0), I1Σ– - X1Σ+(2, 0) bands and five further nominally forbidden bands. An effective Hamiltonian and term-value fitting analysis was implemented. Consequently, 135 parameters were floated: 23 molecular parameters, including molecular constants for A1Π(v = 1), I1Σ–(v = 2), d3Δ(v = 6), e3Σ–(v = 3) and D1Δ(v = 1); rotation-electronic (L-uncoupling) mixing of A1Π(v = 1) ∼ [D1Δ(v = 1), I1Σ–(v = 1), I1Σ–(v = 2)] and spin–orbit interaction parameters for A1Π(v = 1) ∼ [d3Δ(v = 6), e3Σ–(v = 3), aʹ3Σ+(v = 11)]; the spin–orbit/spin-electronic/L-uncoupling a3Π(v = 12) ∼ d3Δ(v = 5) and spin–orbit a3Π(v = 12) ∼ [D1Δ(v = 1), I1Σ–(v = 2)] perturbation parameters; as well as 112 ro-vibronic term values of B1Σ+(v = 0) up to J = 50 and C1Σ+(v = 0) up to J = 60. The significant, indirect a3Π(v = 12) ∼ [e3Σ–(v = 2, 3), d3Δ(v = 5, 6)] ∼ A1Π(v = 1) spin–orbit/spin-electronic/L-uncoupling interaction and a3Π(v = 12) ∼ [I1Σ–(v = 2), D1Δ(v = 1)] ∼ A1Π(v = 1) spin–orbit/L-uncoupling interaction were detected and analysed. Thus, this study, using modern experimental methods and deperturbation analysis, leads to a much improved description in terms of molecular constants and interaction parameters, compared to previous studies of the A1Π(v = 1) energy region in the 13C18O isotopologue. This research is a continuation of the studies on the A1Π state and its numerous perturbers in the CO isotopologues made by our team.

AB - Ro-vibronic spectra of the 13C18O carbon monoxide isotopologue were obtained with (i) emission spectroscopy in the visible region using a Bruker IFS 125HR spectrometer (University of Rzeszów) and (ii) vacuum-ultraviolet absorption spectroscopy using the wave-front-division spectrometer on the DESIRS beamline of the SOLEIL synchrotron. A deperturbation analysis of the 13C18O A1Π(v = 1) level was conducted from 598 observed transitions from the B1Σ+ - A1Π(0, 1), C1Σ+ - A1Π(0, 1), A1Π - X1Σ+(1, 0), B1Σ+ - X1Σ+(0, 0), C1Σ+ - X1Σ+(0, 0), I1Σ– - X1Σ+(2, 0) bands and five further nominally forbidden bands. An effective Hamiltonian and term-value fitting analysis was implemented. Consequently, 135 parameters were floated: 23 molecular parameters, including molecular constants for A1Π(v = 1), I1Σ–(v = 2), d3Δ(v = 6), e3Σ–(v = 3) and D1Δ(v = 1); rotation-electronic (L-uncoupling) mixing of A1Π(v = 1) ∼ [D1Δ(v = 1), I1Σ–(v = 1), I1Σ–(v = 2)] and spin–orbit interaction parameters for A1Π(v = 1) ∼ [d3Δ(v = 6), e3Σ–(v = 3), aʹ3Σ+(v = 11)]; the spin–orbit/spin-electronic/L-uncoupling a3Π(v = 12) ∼ d3Δ(v = 5) and spin–orbit a3Π(v = 12) ∼ [D1Δ(v = 1), I1Σ–(v = 2)] perturbation parameters; as well as 112 ro-vibronic term values of B1Σ+(v = 0) up to J = 50 and C1Σ+(v = 0) up to J = 60. The significant, indirect a3Π(v = 12) ∼ [e3Σ–(v = 2, 3), d3Δ(v = 5, 6)] ∼ A1Π(v = 1) spin–orbit/spin-electronic/L-uncoupling interaction and a3Π(v = 12) ∼ [I1Σ–(v = 2), D1Δ(v = 1)] ∼ A1Π(v = 1) spin–orbit/L-uncoupling interaction were detected and analysed. Thus, this study, using modern experimental methods and deperturbation analysis, leads to a much improved description in terms of molecular constants and interaction parameters, compared to previous studies of the A1Π(v = 1) energy region in the 13C18O isotopologue. This research is a continuation of the studies on the A1Π state and its numerous perturbers in the CO isotopologues made by our team.

KW - CO AΠ(v = 1) multiply-perturbed level

KW - Carbon monoxide

KW - CO

KW - Deperturbation analysis

KW - High-resolution spectra

KW - Spin-orbit and spin-electronic and rotation-electronic (L-uncoupling) and spin-spin interactions

KW - VIS-FT emission spectroscopy

KW - VUV-FT absorption and synchrotron spectroscopy

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DO - 10.1016/j.saa.2022.121367

M3 - Article

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SN - 1386-1425

VL - 279

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EP - 16

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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