Journal of Chemical Physics, volume 157, issue 17, pages 174309

Vibronic coupling in the ground and excited states of the imidazole radical cation

Trofimov A B ^{1, 2}

Skitnevskaya A D ^{1, 3}

Grigoricheva E K ^{1, 3}

Gromov E.V. ^{1, 4}

Köppel H. ³

Hide authors affiliations Show authors affiliations: 4 affiliations

Laboratory of Quantum Chemical Modeling of Molecular Systems, Irkutsk State University 1 , Karl Marx Str. 1, 664003 Irkutsk, Russia |

Favorsky’s Institute of Chemistry, SB RAS 2 , Favorsky Str. 1, 664033 Irkutsk, Russia |

Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg 3 , Im Neuenheimer Feld 229, 69120 Heidelberg, Germany |

⁴

Max-Planck Institute for Medical Research 4 , Jahnstraße 29, 69120 Heidelberg, Germany |

Publication type: Journal Article

Publication date: 2022-11-03

American Institute of Physics (AIP)

Journal: Journal of Chemical Physics

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Impact factor: 4.4

ISSN: 00219606, 10897690

DOI: 10.1063/5.0118148

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

Vibronic interactions in the ground and two excited states of the imidazole radical cation, X²A″ (π⁻¹), A²A′ (nσ⁻¹), and B²A″ (π⁻¹), and the associated nuclear dynamics were studied theoretically. The results were used to interpret the recent photoelectron measurements [M. Patanen et al., J. Chem. Phys. 155, 054304 (2021)]. The present high-level electronic structure calculations employing, in particular, the single, double, and triple excitations and equation-of-motion coupled-cluster method accounting for single and double excitation approaches and complete basis set extrapolation technique for the evaluation of the vertical ionization energies of imidazole indicate that the A ²A′ and B ²A″ states are very close in energy and subject to non-adiabatic effects. Our modeling confirms the existence of pronounced vibronic coupling of the A ²A′ and B ²A″ states. Moreover, despite the large energy gap of nearly 1.3 eV, the ground state X ²A″ is efficiently coupled to the A ²A′ state. The modeling was performed within the framework of the three-state linear vibronic coupling problem employing Hamiltonians expressed in a basis of diabatic electronic states and parameters derived from ab initio calculations. The ionization spectrum was computed using the multi-configuration time-dependent Hartree method. The calculated spectrum is in good agreement with the experimental data, allowing for some interpretation of the observed features to be proposed.

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Journal of Chemical Physics	Journal of Chemical Physics, 2, 66.67% Journal of Chemical Physics 2 publications, 66.67%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 33.33% Physical Chemistry Chemical Physics 1 publication, 33.33%
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American Institute of Physics (AIP)	American Institute of Physics (AIP), 2, 66.67% American Institute of Physics (AIP) 2 publications, 66.67%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 33.33% Royal Society of Chemistry (RSC) 1 publication, 33.33%
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Trofimov A. B. et al. Vibronic coupling in the ground and excited states of the imidazole radical cation // Journal of Chemical Physics. 2022. Vol. 157. No. 17. p. 174309.

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Trofimov A. B., Skitnevskaya A. D., Grigoricheva E. K., Gromov E., Köppel H. Vibronic coupling in the ground and excited states of the imidazole radical cation // Journal of Chemical Physics. 2022. Vol. 157. No. 17. p. 174309.

RIS |

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TY - JOUR

DO - 10.1063/5.0118148

UR - https://doi.org/10.1063%2F5.0118148

TI - Vibronic coupling in the ground and excited states of the imidazole radical cation

T2 - Journal of Chemical Physics

AU - Trofimov, A B

AU - Skitnevskaya, A D

AU - Grigoricheva, E K

AU - Gromov, E.V.

AU - Köppel, H.

PY - 2022

DA - 2022/11/03 00:00:00

PB - American Institute of Physics (AIP)

SP - 174309

IS - 17

VL - 157

SN - 0021-9606

SN - 1089-7690

ER -

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@article{2022_Trofimov,

author = {A B Trofimov and A D Skitnevskaya and E K Grigoricheva and E.V. Gromov and H. Köppel},

title = {Vibronic coupling in the ground and excited states of the imidazole radical cation},

journal = {Journal of Chemical Physics},

year = {2022},

volume = {157},

publisher = {American Institute of Physics (AIP)},

month = {nov},

url = {https://doi.org/10.1063%2F5.0118148},

number = {17},

pages = {174309},

doi = {10.1063/5.0118148}

}

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Trofimov, A. B., et al. “Vibronic coupling in the ground and excited states of the imidazole radical cation.” Journal of Chemical Physics, vol. 157, no. 17, Nov. 2022, p. 174309. https://doi.org/10.1063%2F5.0118148.

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Publisher

American Institute of Physics (AIP)

Journal

Journal of Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor

4.4

ISSN

00219606 (Print)
10897690 (Electronic)

Labs

Laboratory of Quantum Chemical Modeling of Molecular Systems

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