2013
DOI: 10.1021/jz4020234
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Dynamics of Glycine Dications in the Gas Phase: Ultrafast Intramolecular Hydrogen Migration versus Coulomb Repulsion

Abstract: International audienceWe present a combined experimental and theoretical study of the complex dynamics of excited doubly ionized glycine molecules in the gas phase. Multicoincidence mass spectroscopic techniques together with ab initio molecular dynamics simulations and density functional theory calculations allow us to show that an ultrafast intramolecular hydrogen migration (∼30 fs) appears in competiton with the expected Coulomb repulsion

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Cited by 80 publications
(90 citation statements)
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“…For example, the charge migration on the fs time scale after hole formation, which triggers atomic motion and molecular fragmentation [2] or the localization of multiple charges in specific molecular groups and the subsequent Coulomb explosion has recently been observed [3,4]. Ultrafast nuclear rearrangements have been also observed in pump-probe experiments [5]; such processes compete with the expected charge separation in multiply charged molecules [6][7][8]. Therefore, a detailed knowledge of the response of complex molecular systems to ionization or excitation and its influence on chemical reactivity is still a relevant topic today [9,10].…”
mentioning
confidence: 99%
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“…For example, the charge migration on the fs time scale after hole formation, which triggers atomic motion and molecular fragmentation [2] or the localization of multiple charges in specific molecular groups and the subsequent Coulomb explosion has recently been observed [3,4]. Ultrafast nuclear rearrangements have been also observed in pump-probe experiments [5]; such processes compete with the expected charge separation in multiply charged molecules [6][7][8]. Therefore, a detailed knowledge of the response of complex molecular systems to ionization or excitation and its influence on chemical reactivity is still a relevant topic today [9,10].…”
mentioning
confidence: 99%
“…Therefore, a detailed knowledge of the response of complex molecular systems to ionization or excitation and its influence on chemical reactivity is still a relevant topic today [9,10]. In this context, recent combined experimental and theoretical works have been very valuable in providing pictures of the ion-induced ionization or fragmentation of complex molecular systems [7,8,11,12]. However, a meaningful comparison between experimental and theoretical results requires knowledge of the energy transferred in the collision, which is in fact represented by a wide energy distribution due to interactions at different impact parameters.…”
mentioning
confidence: 99%
“…Расчеты динамики фрагментации двухзарядных ионов Gly 2+ в зави-симости от энергии возбуждения в диапазоне E int = 0.03−4 eV были проведены в работе [12]. Было показано, что в рамках используемой модели при таких энергиях возбуждения фрагментация должна при-водить в основном к образованию пары ионов-фрагментов NH 2 CH + 2 и COOH + .…”
Section: поступило в редакцию 18 октября 2016 гunclassified
“…Было показано, что в рамках используемой модели при таких энергиях возбуждения фрагментация должна при-водить в основном к образованию пары ионов-фрагментов NH 2 CH + 2 и COOH + . Эксперимент показал, что энергия возбуждения образу-ющихся в процессах {2102} и {2002} ионов Gly 2+ выше рассмот-ренного авторами [12] диапазона. Оценки величины максимальной кинетической энергии фрагментов, проведенные в настоящей работе по ширине пиков двумерной карты совпадений, дают для H + ∼ 13 eV, для NH 2 CH + 2 ∼ 4 eV и для COOH + ∼ 2.7 eV, что удовлетворительно согласуется с данными работы [9].…”
Section: поступило в редакцию 18 октября 2016 гunclassified
“…1) on many different types of clusters and processes, e.g. weakly bound van der Waals (vdW), metallic [8][9][10], nanodroplets [11][12][13], fullerenes [14,15] PAHs (Polycyclic Aromatic Hydrocarbons)/carbon-layered [16][17][18][19], water and mixed-water clusters [20][21][22][23][24] and clathrates [25,26]; spectroscopic and collisional processes of excited molecules in the gas phase [27][28][29]; production of charged cluster ions [30]; electron impact ionization of clusters; Coulomb explosion [31,32]; high harmonic generation [33]; photon/electron irradiation [34]; photo-electron spectra of small clusters [35]; nanoplasma generated in atomic and molecular clusters by intense laser pulses [36]; phase diagrams including supercritical phases [37], and eventually, spectroscopy [38] and molecular dynamics studies involving biological media and medical applications [39][40][41][42].The contributions to this issue represent the studies both at the fundamental level of elementary mechanisms …”
mentioning
confidence: 99%