Structure and dynamics of cationic van-der-Waals clusters

Ritschel, Thomas; Zuhrt, Ch.; Zülicke, Lutz; Kuntz, P. J.

doi:10.1140/epjd/e2006-00191-2

Cited by 9 publications

(7 citation statements)

References 13 publications

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“…To summarize, all five homonuclear Ng 2 H + (Ng = He-Xe) are well established species, experimentally observed in the gas phase and/or in solid matrices, and confidently assigned (with the sole exception of Ne 2 H + ) as (Ng-H-Ng) + by IR spectroscopy. The structural compactness suggested by the experiments is also consistent with the theoretical results [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 ], unraveling short Ng-H bonds of covalent character [ 59 , 60 ], and appreciable thermochemical stability with respect to the loss of Ng(s). When going to the heteronuclear (Ng-H-Ng’) + , the situation changes even appreciably.…”

Section: Introductionsupporting

confidence: 89%

“…These prototypical proton-bound complexes, still elusive in the bulk phase, are best investigated under the isolated conditions of the gas phase [ 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 ] or in cold matrices [ 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ]. Extensive theoretical information is also already available [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , …”

Section: Introductionmentioning

confidence: 99%

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On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

2021

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The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

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Section: Introductionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

2021

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“…13-17 kcal mol −1 . The alternative conceivable Ng-Ng-H + are instead only marginally stable (Bop et al, 2017a,b), and do not play a role in the chemistry and the dynamics of the gaseous H + (Ng m ) (Ritschel et al, 2004(Ritschel et al, , 2005(Ritschel et al, , 2007. The structural assignment of the Ng-H-Ng + is based first on matrix infrared (IR) spectroscopy.…”

Section: Ng-h-ngmentioning

confidence: 99%

“…They produced the entire family of the smallest (Ar-H-Ar + )Ar n (n = 1-5), and measured the IR photodissociation spectrum (loss of one Ar atom) of each mass-selected complex. In general, the (Ng-H-Ng + )Ng n consist (Giju et al, 2002;Ritschel et al, 2005Ritschel et al, , 2007Császár et al, 2019) of Ng atoms weakly bound to a covalent centro-symmetric Ng 2 H + , Savić et al (2015). h CCSD(T)/aug-cc-pVQZ E el from Pauzat et al (2016).…”

Section: Ng-h-ngmentioning

confidence: 99%

Cationic Noble-Gas Hydrides: From Ion Sources to Outer Space

Grandinetti

2020

Front. Chem.

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Cationic species with noble gas (Ng)-hydrogen bonds play a major role in the gas-phase ion chemistry of the group 18 elements. These species first emerged more than 90 years ago, when the simplest HeH + and HeH + 2 were detected from ionized He/H 2 mixtures. Over the years, the family has considerably expanded and currently includes various bonding motifs that are investigated with intense experimental and theoretical interest. Quite recently, the results of these studies acquired new and fascinating implications. The diatomic ArH + and HeH + were, in fact, detected in various galactic and extragalactic regions, and this stimulates intriguing questions concerning the actual role in the outer space of the Ng-H cations observed in the laboratory. The aim of this review is to briefly summarize the most relevant information currently available on the structure, stability, and routes of formation of these fascinating systems.

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] These studies have focused on fragmentation, 1,4,14-16 thermochemistry, 5 ground-state geometries, 3,6,11,13,17 interaction potential energies [7][8][9] and energy transfer dynamics 10,19 among others. Small to medium-size clusters occupy an intermediate position between gas and condensed phases.…”

Section: Introductionmentioning

confidence: 99%

Vibrational Relaxation and Fragmentation in Icosahedral (Ar₂⁺)Ar₁₂Clusters

Ree¹,

Kim²,

Shin³

2014

Bulletin of the Korean Chemical Society

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A dynamics study of relaxation and fragmentation of icosahedral argon cluster with a vibrationally excited Ar2 + (v) is presented. Local translation is shown to be responsible for inducing energy flow from the embedded ion to host atoms and fragmentation of the cluster consisting of various low frequency modes. The total potential energy of (Ar2 + )Ar 12 is formulated using a building-up procedure of host-guest and host-host interactions. The time dependence of ion-to-host energy transfer is found to be tri-exponential, with the short-time process of 100 ps contributing most to the overall relaxation process. Relaxation timescales are weakly dependent on both temperature (50-300 K) and initial vibrational excitation (v = 1-4). Nearly 27% of host atoms in the cluster with Ar2+ (v = 1) fragment immediately after energy flow, the extent increasing to ~43% for v = 4. The distribution of fragmentation products of (Ar2 + )Ar 12 → (Ar2 + )Arn + (12-n)Ar are peaked around (Ar2 + )Ar 8 . The distribution of dissociation times reveals fragmentation from one hemisphere dominates that from the other. This effect is attributed to the initial fragmentation causing a sequential perturbation of adjacent atoms on the same icosahedral five-atom layer.

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Structure and dynamics of cationic van-der-Waals clusters

Cited by 9 publications

References 13 publications

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

Cationic Noble-Gas Hydrides: From Ion Sources to Outer Space

Vibrational Relaxation and Fragmentation in Icosahedral (Ar₂⁺)Ar₁₂Clusters

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Structure and dynamics of cationic van-der-Waals clusters

Cited by 9 publications

References 13 publications

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

Cationic Noble-Gas Hydrides: From Ion Sources to Outer Space

Vibrational Relaxation and Fragmentation in Icosahedral (Ar2+)Ar12Clusters

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Vibrational Relaxation and Fragmentation in Icosahedral (Ar₂⁺)Ar₁₂Clusters