Event-by-Event Analysis of Collision-Induced Cluster-Ion Fragmentation: Sequential Monomer Evaporation versus Fission Reactions

Gobet, F.; Farizon, B.; Farizon, M.; Gaillard, M.J.; Louc, S.; Gonçalves, N.; Barbatti, Mario; Luna, H.; Jalbert, Ginette; Faria, N. V. de Castro; Bacchus‐Montabonel, Marie‐Christine; Buchet, J. P.; Carré, Michel; Märk, T.D.

doi:10.1103/physrevlett.86.4263

Cited by 11 publications

(6 citation statements)

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“…The experimental work on the hydrogen clusters has been concentrated on enthalpy variation measurements (∆H) [16,24,25,26,31,33] and collisional induced dissociation (CID) studies [34,35,36,37]. The ∆H measurements for the H + n clusters and for the most general X + (H 2 ) k clusters have been an important source of information about the cluster energetic properties and have guided the theoretical studies.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, more attention has been dedicated to the H + 5 cluster. Its potential energy surface has been studied at high levels of calculation [13,14] and its presence in some interstellar environments in concentrations up two times higher than that of the H + 3 molecule has been investigated [15].Besides the H + 3 molecular ion, a large variety of atomic and molecular cations has been considered as a core for H 2 clustering: the first-column Li + , Na + and K + ions [16][17][18][19][20][21][22] Table I summarizes some properties of these X + (H 2 ) k hydrogen clusters.The experimental work on the hydrogen clusters has been concentrated on enthalpy variation measurements (∆H) [16,24,25,26,31,33] and collisional induced dissociation (CID) studies [34,35,36,37]. The ∆H measurements for the H + n clusters and for the most general X + (H 2 ) k clusters have been an important source of information about the cluster energetic properties and have guided the theoretical studies.…”

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On the formation mechanisms of hydrogen ionic clusters

Barbatti¹,

Nascimento²

2003

Braz. J. Phys.

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Structural and thermodynamic properties of hydrogen molecular clusters formed around an atomic or molecular cation are examined. The shell distribution of H2 molecules and the size of the clusters are discussed. The Bloom-Margenau model for predicting the number of neutral molecules that could bind to a cation core is investigated and its limitations are illustrated using the Li + (H2) k clusters as test case. Finally, results for the entropy of the H + n clusters (n = 5 − 27, odd) and for the Gibbs free energy variations associated to the cluster formation are presented and the spontaneity of the clustering process in different conditions is examined. I IntroductionThe presence of a cation in a molecular hydrogen environment leads to the formation of molecular clusters around the ion. In the case of an H 2 homogeneous atmosphere, an H + 2 ion is quickly converted to the H + 3 molecule, which becomes the core for the clustering processwhere the exceeding H 2 molecule carries away the excess of energy, stabilizing the cluster. From these multiple-steps reactions, H + n clusters (n odd) are formed, and clusters as large as H + 99 have been observed [1]. Depending on the temperature and pressure conditions, the H + 15 and H + 17 clusters are the more abundant.One of the most interesting features of these species is that in the cluster, each H 2 molecule is strongly bound by the coulombian field of the cation. This may be very useful when dealing with hydrogen storage problems.In the last decade, ab initio calculations have been performed to clusters as large as H + 35 [2][3][4][5][6][7][8][9][10][11][12]. Recently, more attention has been dedicated to the H + 5 cluster. Its potential energy surface has been studied at high levels of calculation [13,14] and its presence in some interstellar environments in concentrations up two times higher than that of the H + 3 molecule has been investigated [15].Besides the H + 3 molecular ion, a large variety of atomic and molecular cations has been considered as a core for H 2 clustering: the first-column Li + , Na + and K + ions [16][17][18][19][20][21][22] Table I summarizes some properties of these X + (H 2 ) k hydrogen clusters.The experimental work on the hydrogen clusters has been concentrated on enthalpy variation measurements (∆H) [16,24,25,26,31,33] and collisional induced dissociation (CID) studies [34,35,36,37]. The ∆H measurements for the H + n clusters and for the most general X + (H 2 ) k clusters have been an important source of information about the cluster energetic properties and have guided the theoretical studies. On the other hand, the CID studies have revealed patterns for the cluster dissociation and their dependence on the shell structure of H 2 distribution. Hitherto, very few theoretical and experimental attention has been payed to the vibrational properties and the infrared spectra of the hydrogen clusters, these studies being basically restricted to the H + 5 species [38,39]. For clusters larger than the H + 5 one, only a few experimental results are...

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Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

On the formation mechanisms of hydrogen ionic clusters

Barbatti¹,

Nascimento²

2003

Braz. J. Phys.

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“…Since its detection in 1962 13, many experimental studies of dissociation energies and thermochemical properties of the H

_{+}^{italicn}

clusters have been performed 3, 14–16. For the purpose of the present work, the investigations performed by Okumura et al 14 using infrared vibrational predissociation spectroscopy are particularly relevant.…”

Section: Introductionmentioning

confidence: 95%

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H molecule

Silva

Gargano

Silva

et al. 2008

Int J of Quantum Chemistry

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ABSTRACT:In this article we present a characterization of the vibrational spectrum of the H 5 ϩ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface (PES) used. The vibrational modes associated with the H 3 ϩ -H 2 torsion and stretching possess very flat minima. As a consequence the fundamental frequencies corresponding to these modes are poorly described in the harmonic approximation. In our genetic algorithm study of the PES using Cartesian coordinates we have found some unexpected minima. A careful analysis shows that, in the curvilinear coordinates in which the potential is described, some of these minima have identical coordinates. Nevertheless, they represent nonequivalent molecular geometries. The vibrational frequencies obtained in this work are not in good agreement with available experimental data as well as other computational methods. It shows that our method of detailed analysis of PESs could reveal shortcomings introduced by the use of curvilinear coordinates.

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“…Moreover, it is widely applied in analytical chemistry to elucidate the identity and the nature of molecular and cluster ions via tandem mass spectrometry (MS/MS). 4 Although so far limited to the detection and identification of the produced ion fragments in recent studies it has been extended to the analysis of ions formed in single events 5 or to the detection of neutrals species. 6 Nevertheless directly monitoring all ionized and neutral fragments produced and their correlations within a single fragmentation event -as will be described in the following -is a major step towards the complete description of the physics and chemistry of the reaction.…”

Section: Introductionmentioning

confidence: 99%

A novel “correlated ion and neutral time of flight” method: Event-by-event detection of neutral and charged fragments in collision induced dissociation of mass selected ions

Teyssier

Fillol

Abdoul‐Carime

et al. 2014

Review of Scientific Instruments

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A new tandem mass spectrometry (MS/MS) method based on time of flight measurements performed on an event-by-event detection technique is presented. This "correlated ion and neutral time of flight" method allows to explore Collision Induced Dissociation (CID) fragmentation processes by directly identifying not only all ions and neutral fragments produced but also their arrival time correlations within each single fragmentation event from a dissociating molecular ion. This constitutes a new step in the characterization of molecular ions. The method will be illustrated here for a prototypical case involving CID of protonated water clusters H(+)(H2O)n = 1-5 upon collisions with argon atoms.

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Event-by-Event Analysis of Collision-Induced Cluster-Ion Fragmentation: Sequential Monomer Evaporation versus Fission Reactions

Cited by 11 publications

References 35 publications

On the formation mechanisms of hydrogen ionic clusters

On the formation mechanisms of hydrogen ionic clusters

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H molecule

A novel “correlated ion and neutral time of flight” method: Event-by-event detection of neutral and charged fragments in collision induced dissociation of mass selected ions

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