Electric Susceptibility of Sodium-Doped Water Clusters by Beam Deflection

Carrera, A.; Mobbili, Marcos Daniel; Marceca, Ernesto

doi:10.1021/jp809411p

Cited by 16 publications

(20 citation statements)

References 38 publications

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“…Since the permanent dipole moment orients along the field axis for hot clusters it contributes to the total polarizability in a significant manner. 12 These results are in agreement with the 35 K measurements presented here.…”

supporting

confidence: 92%

Note: Gas phase structures of bare Si8 and Si11 clusters from molecular beam electric deflection experiments

Götz

Heiles

Johnston

2012

The Journal of Chemical Physics

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supporting

confidence: 92%

Note: Gas phase structures of bare Si8 and Si11 clusters from molecular beam electric deflection experiments

Götz

Heiles

Johnston

2012

The Journal of Chemical Physics

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“…The investigation from microhydration to bulk hydration of the Sr 2+ ion has been accomplished by Anil Boda et al using DFT, MP2, and the molecular dynamics study ( Boda et al, 2012 ). The experimental studies could yield considerable results and make the structural and physical properties obtained from theoretical studies more credible ( Misaizu et al, 1995 ; Siu et al, 2002 ; Buck et al, 2007 ; Gao and Liu, 2007 ; Carrera et al, 2009 ; Zhang and Liu, 2011 ). All these make us understand much deeper the actual reactions outside the laboratory and inside organisms.…”

Section: Introductionmentioning

confidence: 99%

Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search

et al. 2021

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We searched the lowest-energy structures of hydrated calcium ion clusters Ca2+(H2O)n (n = 10–18) in the whole potential energy surface by the comprehensive genetic algorithm (CGA). The lowest-energy structures of Ca2+(H2O)10–12 clusters show that Ca2+ is always surrounded by six H2O molecules in the first shell. The number of first-shell water molecules changes from six to eight at n = 12. In the range of n = 12–18, the number of first-shell water molecules fluctuates between seven and eight, meaning that the cluster could pack the water molecules in the outer shell even though the inner shell is not full. Meanwhile, the number of water molecules in the second shell and the total hydrogen bonds increase with an increase in the cluster size. The distance between Ca2+ and the adjacent water molecules increases, while the average adjacent O-O distance decreases as the cluster size increases, indicating that the interaction between Ca2+ and the adjacent water molecules becomes weaker and the interaction between water molecules becomes stronger. The interaction energy and natural bond orbital results show that the interaction between Ca2+ and the water molecules is mainly derived from the interaction between Ca2+ and the adjacent water molecules. The charge transfer from the lone pair electron orbital of adjacent oxygen atoms to the empty orbital of Ca2+ plays a leading role in the interaction between Ca2+ and water molecules.

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“…There exists a convenient observable which directly reflects electrical charge distribution within a system: the electric dipole moment p. Indeed, measurements of |p| by electrostatic deflection of cluster beams have served as a valuable probe of structure and bonding [36][37][38]. However, there have been only few applications of the method to water clusters [39][40][41]. In the present report we use beam deflection to provide a new experimental angle onto the problem of acidic dissociation: a measurement of the electric dipole moment of (H 2 O) n clusters carrying a DCl molecule.…”

Section: Introductionmentioning

confidence: 99%

Electric Dipole Moments of Nanosolvated Acid Molecules in Water Clusters

2015

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The electric dipole moments of (H 2 O) n DCl (n=3-9) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation.The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility.There is evidence for a noticeable rise in the dipole moment occurring at n≈5-6. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters, and generally to the essential role played by motional effects in determining the response of fluxional nanoscale systems under realistic conditions. 2 INTRODUCTION.Water clusters are convenient experimental platforms for the study of the microscopic physics and chemistry of solvation. By monitoring cluster properties as a function of the number of water molecules, it is possible to follow the step-by-step progression of intermolecular interactions [1], following the transition from isolated molecule to bulk By virtue of having a large fraction of their molecules located near the surface, clusters can serve as surrogates for important processes occurring on aerosols and hydrometeors [2,3]. Composed of only a finite number of constituents, they often serve as test beds for theoretical methods and models.Small water clusters doped with an acid molecule -here, for concreteness, hydrogen chloride -have been the subject of a great number of theoretical papers and a sizeable (but regrettably much smaller) number of experimental ones. Hydrogen chloride readily dissociates into H 3 O + and Cl -and the dissociation also takes place in HCl hydrates [4][5][6][7][8], on the ice surface [9][10][11][12] or on larger water nanoparticles [13][14][15] and protonated water cluster ions [16,17]. One inquiry that persistently threads its way through this subject is: what is the minimum quantity of water molecules, (H 2 O) n , required to dissociate the acid [18]? According to calculations, the acidically dissociated structure is supported starting from n=4; most of the theoretical approaches agree that at this size the dissociated form represents the global minimum on the potential energy surface [18][19][20][21][22][23][24]. Experimentally, for neutral clusters the question has been probed by laser spectroscopy (see, e.g., [25][26][27][28]) but finding a conclusive spectroscopic signature of the onset of dissociation in a nanocluster is not straightforward.As a matter of fact, the challenge is not just experimental but conceptual. The free water clusters in natural and laboratory environments generally exist at temperatures appreciably above absolute zero ...

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Electric Susceptibility of Sodium-Doped Water Clusters by Beam Deflection

Cited by 16 publications

References 38 publications

Note: Gas phase structures of bare Si8 and Si11 clusters from molecular beam electric deflection experiments

Note: Gas phase structures of bare Si8 and Si11 clusters from molecular beam electric deflection experiments

Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search

Electric Dipole Moments of Nanosolvated Acid Molecules in Water Clusters

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