A. A. Basalaev, V. V. Kuz’michev, M. N. Panov, K. V. Simon, O. V. Smirnov
{"title":"Heterocyclic Molecules’ Fragmentation Due to the Capture of a Single Electron by Doubly Charged Ions","authors":"A. A. Basalaev, V. V. Kuz’michev, M. N. Panov, K. V. Simon, O. V. Smirnov","doi":"10.1134/S1990793124701392","DOIUrl":null,"url":null,"abstract":"<p>The fragmentation processes of adenine (Ade, C<sub>5</sub>H<sub>5</sub>N<sub>5</sub>) and cyclodiglycine (DKP, C<sub>4</sub>H<sub>6</sub>N<sub>2</sub>O<sub>2</sub>) ions formed in capturing a single electron during the interaction of molecules in the gas phase with C<sup>2+</sup> and O<sup>2+</sup> ions with an energy of 12 keV are studied by time-of-flight mass spectrometry. 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 multiconfiguration method of a self-consistent field in a complete active space (CASSCF), the fragmentation reaction paths of Ade<sup>+</sup> and DKP<sup>+</sup> ions are calculated. The calculated energy values of the appearance of fragments are in close agreement with the available experimental data.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"18 6","pages":"1451 - 1461"},"PeriodicalIF":1.4000,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S1990793124701392","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The fragmentation processes of adenine (Ade, C5H5N5) and cyclodiglycine (DKP, C4H6N2O2) ions formed in capturing a single electron during the interaction of molecules in the gas phase with C2+ and O2+ ions with an energy of 12 keV are studied by time-of-flight mass spectrometry. 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 multiconfiguration method of a self-consistent field in a complete active space (CASSCF), the fragmentation reaction paths of Ade+ and DKP+ ions are calculated. The calculated energy values of the appearance of fragments are in close agreement with the available experimental data.
期刊介绍：
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
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