Heterocyclic molecules fragmentation due to single electron capture by doubly charged ions
- Authors: Basalaev A.A.1, Kuz’michev V.V.1, Panov M.N.1, Simon K.V.1, Smirnov O.V.1
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Affiliations:
- Ioffe Physical-Technical Institute of the Russian Academy of Sciences
- Issue: Vol 43, No 12 (2024)
- Pages: 3-15
- Section: Элементарные физико-химические процессы
- URL: https://journal-vniispk.ru/0207-401X/article/view/281843
- DOI: https://doi.org/10.31857/S0207401X24120018
- ID: 281843
Cite item
Abstract
The of adenine (Ade, C5H5N5) and cyclodiglycine (DKP, C4H6N2O2) ions fragmentation formed in the singly electron capture during the interaction of molecules in the gas phase with C2+ and O2+ ions with an energy of 12 keV have been studied. The experimentally observed dependence of the relative fragmentation cross section of molecular ions on the type of projectile is qualitatively explained within the framework of the quasi-molecular model. Using the multi-configuration method of self-consistent field in complete active space (CASSCF), calculations of the fragmentation reaction paths of Ade+ and DKP+ ions were performed. The calculated appearance energies are in good agreement with the available experimental data.
About the authors
A. A. Basalaev
Ioffe Physical-Technical Institute of the Russian Academy of Sciences
Author for correspondence.
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg
V. V. Kuz’michev
Ioffe Physical-Technical Institute of the Russian Academy of Sciences
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg
M. N. Panov
Ioffe Physical-Technical Institute of the Russian Academy of Sciences
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg
K. V. Simon
Ioffe Physical-Technical Institute of the Russian Academy of Sciences
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg
O. V. Smirnov
Ioffe Physical-Technical Institute of the Russian Academy of Sciences
Email: a.basalaev@mail.ioffe.ru
Russian Federation, Saint Petersburg
References
- H.-W. Jochims, M. Schwell, H. Baumgärtel et al., Chem. Phys., 314, 263 (2005). https://doi.org/10.1016/j.chemphys.2005.03.008
- S. Pilling, A. F. Lago, L. H. Coutinho et al., Rapid Commun. Mass Spectrom., 21, 3646 (2007). https://doi.org/10.1002/rcm.3259
- D. Barreiro-Lage, P. Bolognesi, J. Chiarinelli et al., J. Phys. Chem. Lett., 12, 7379 (2021). https://doi.org/10.1021/acs.jpclett.1c01788
- J.D. Chiarinelli, D. Barreiro-Lage, P. Bolognesi et al., Phys. Chem. Chem. Phys., 24, 5855 (2022). https://doi.org/10.1039/D1CP05811H
- D. Barreiro-Lage, J. Chiarinelli, P. Bolognesi et al., Phys. Chem. Chem. Phys., 25, 15635 (2023). https://doi.org/10.1039/D3CP00608E
- S. Feil, K. Gluch, S. Matt-Leubner et al., J. Phys. B: At. Mol. Opt. Phys., 37, 3013 (2004). https://doi.org/10.1088/0953-4075/37/15/001
- M.M. Dawley, K. Tanzer, W.A. Cantrell et al., Phys. Chem. Chem. Phys., 16, 25039 (2014). https://doi.org/10.1039/C4CP03452J
- P.J. M. van der Burgt, S. Finnegan, S. Eden. Eur. Phys. J. D., 69, 173 (2015). https://doi.org/10.1140/epjd/e2015-60200-y
- B. Li, X. Ma, X. L. Zhu et al., J. Phys. B: At. Mol. Opt. Phys., 42, 075204 (2009). https://doi.org/10.1088/0953-4075/42/7/075204
- J. de Vries, R. Hoekstra, R. Morgenstern et al., J. Phys. B: At. Mol. Opt., Phys., 35, 4373 (2002). https://doi.org/10.1088/0953-4075/35/21/304
- J. Tabet, S. Eden, S. Feil et al., Int. J. Mass Spectr., 292, 53 (2010). https://doi.org/10.1016/j.ijms.2010.03.002
- V.V. Afrosimov, A.A. Basalaev, O.S. Vasyutinskii et al., Eur. Phys. J. D, 69, 3 (2015). https://doi.org/10.1140/epjd/e2014-50435-5
- A.A. Basalaev, V.V. Kuz’michev, M.N. Panov et al., Techn. Phys. Lett., 48 (9), 11 (2022). https://doi.org/10.21883/TPL.2022.09.55073.19238
- A.A. Basalaev, V.V. Kuz’michev, M.N. Panov et al., Radiat. Phys. Chem., 193, 109984 (2022). https://doi.org/10.1016/j.radphyschem.2022.109984
- A.A. Basalaev, V.V. Kuz’michev, M.N. Panov et al., Techn. Phys., 67 (7), 812 (2022). https://doi.org/10.21883/TP.2022.07.54477.309-21
- G.M.J. Barca, C. Bertoni, L. Carrington et al., J. Chem. Phys. 152, 154102 (2020). https://doi.org/10.1063/5.0005188
- Yu.A. Dyakov, S.O. Adamson, P.K. Wang et al., Rus. J. Phys. Chem. B, 15, 782 (2021). https://doi.org/10.1134/S1990793121050134
- Yu.A. Dyakov, S.O. Adamson, P.K. Wang et al., Rus. J. Phys. Chem. B, 16, 543 (2022). https://doi.org/10.1134/S1990793122030149
- G.M. Khrapkovskii, I.V. Aristov, D.L. Egorov et al., Rus. J. Phys. Chem. B,. 16, 862 (2022). https://doi.org/10.1134/S1990793122040066
- A.A. Basalaev, V.V. Kuz’michev, M.N. Panov et al., Rus. J. Phys. Chem. B, 17, 1025 (2023) https://doi.org/10.1134/S1990793123050172
- N.S. Hush, A.S. Cheung. Chem. Phys. Lett., 34, 11 (1975).
- C.T. Hwang, C.L. Stumpf, Y.-Q. Yu et al., Int. J. Mass Spectrom., 182/183. 253 (1999).
- N. Russo, M. Toscano, A. Grand. J. Comput. Chem., 21, 1243 (2000).
- R. Improta, G. Scalmani, V. Barone, Int. J. Mass Spectrom., 201, 321 (2000).
- R.K. Janev, L.P. Presnyakov, Phys. Rep., 70, 1 (1981) https://doi.org/10.1016/0370-1573(81)90161-7
- J. Lin, C.Yu, S. Peng, I. Akiyama et al., J. Am. Chem. Soc.. 102, 4627 (1980).
- A.B. Trofimov, J. Schirmer, V.B. Kobychev et al., J. Phys. B: At. Mol. Opt. Phys. 39, 305 (2006). https://doi.org/10.1088/0953-4075/39/2/007
- A.P. W. Arachchilage, F. Wang, V. Feyer et al., J. Chem. Phys., 133, 174319 (2010). https://doi.org/10.1063/1.3499740
- J. Franz, F. A. Gianturco, Eur. Phys. J. D, 68, 279 (2014). https://doi.org/10.1140/epjd/e2014-50072-0
- A. Kramida, Yu. Ralchenko, J. Reader et al., NIST Atomic Spectra Database (ver. 5.9). (2021). https://doi.org/10.18434/T4W30F
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