Structural Progression in Clusters of Ionized Water, (H2O)n=1–5+

Herr, Jonathan D.; Talbot, Justin J.; Steele, Ryan P.

doi:10.1021/jp509698y

Cited by 43 publications

(74 citation statements)

References 125 publications

(223 reference statements)

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“…In the direct AIMD calculation [31][32][33][34][35][36], the geometry of the neutral cluster (H 2 O) 4 was fully optimized at the MP2/6-311++G (d,p) level. The trajectory on the ionic state potential energy surface was started from the equilibrium point of the parent neutral (H 2 O) 4 cluster.…”

Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

“…The trajectory on the ionic state potential energy surface was started from the equilibrium point of the parent neutral (H 2 O) 4 cluster. Both velocities of all atoms and the angular momenta were set to zero at time zero.…”

Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

“…In addition to the MP2 geometries of (H 2 O) 4 , the optimized structures obtained by QCISD/6-311++G(d,p) and MP4SDQ/6-311 ++G(d,p) were examined as starting [(H 2 O) n + ] ver geometries in the direct AIMD calculations to elucidate the effects of the initial geometry on the PT reaction rate. Note that these calculations gave the similar results for the reaction dynamics.…”

Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

“…In the FC sampling, the selected geometries in the FC region were chosen as follows: First, the structure of (H 2 O) 4 was fully optimized at the MP2/6-311++G(d,p) level of theory. Next, the geometries were generated around the equilibrium point: the intermolecular distances between water molecules were changed by ±0.10 Å.…”

Section: Direct Aimd Calculations From Franck-condon Regionmentioning

confidence: 99%

“…Therefore, pure and protonated water clusters [1][2][3][4][5][6][7][8] and solute-water clusters [9][10][11][12][13][14][15][16][17][18][19][20][21][22] have been investigated both experimentally and theoretically. The photo-ionization of largesized water clusters has been studied using several experimental techniques [23][24][25][26].…”

Section: Introductionmentioning

confidence: 99%

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Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Tachikawa

Takada

2016

Computational and Theoretical Chemistry

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a b s t r a c tThe proton transfer (PT) reaction after water cluster ionization is known to be a very fast process occurring on the 10-30 fs time scale. In the present study, the ionization dynamics of the branched water tetramer (H 2 O) 4 were investigated by means of a direct ab initio molecular dynamics (AIMD) method to elucidate the time scale of PT in the water cluster cation. A long-lived non-proton-transferred intermediate was found to exist after the ionization of the branched-type water cluster. The lifetimes of the intermediate were calculated to be ca. 100-150 fs. PT occurred after the formation of the intermediate. The structure of the intermediate was composed of a symmetric cation core: H 2 O-H 2 O + -H 2 O. The broken symmetry of the structure led to PT from the intermediate. The reaction mechanism is discussed based on the theoretical results.

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Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

Section: Direct Aimd Calculations From the Optimized Structuresmentioning

confidence: 99%

Section: Direct Aimd Calculations From Franck-condon Regionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Tachikawa

Takada

2016

Computational and Theoretical Chemistry

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Hydrogen bonding cooperation in glycine‐(water)_n clusters studied by density functional theory calculations

Shi

Jiang

Zhang

et al. 2017

Int J of Quantum Chemistry

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Although hydrogen bonds are relatively weak, they play essential roles in life processes. Through cooperative effects, these weak bonds exhibit a significant influence on the structure, function and dynamics of biomolecules. In this work, we study the internal mechanism of cooperativities, involving collective electron and nuclear motions, in multiple H-bonding glycine-(H 2 O) n (n 5 2 or 3) clusters, using first-principles calculations. Multiplex molecular orbitals aid the coherent carriertransport through orbital-penetrating. In addition, the infrared spectra and nuclear vibrating patterns reveal that the H-bond donor stretching modes exhibit significant connections across neighboring hydrogen bonds. However, when the anharmonic nuclear motions are taken into account, the cooperative effects are partially ruined due to the nonsynchronized nuclei activities.Additionally, the cooperative contributions to the H-bonding interaction energies are also evaluated. These results give descriptions of cooperativities of multiple hydrogen bonds and provide a more comprehensive insight into conventional intermolecular hydrogen bonding. K E Y W O R D S collective carrier transfer, collective vibrational modes, cooperation, density functional theory, hydrogen bond

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Ionized water clusters , n = 2 to 6: A high‐accuracy study of structures and energetics

Ünal

Bozkaya

2019

Int J of Quantum Chemistry

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Ionized water clusters, normalH2On+, have been of remarkable interest owing to their crucial roles in many chemical and biological processes. Small cationic water clusters normalH2On+, n = 2 to 6 serve as reasonable models for understanding the nature of the ionized water. In this study, employing high‐level ab initio quantum chemical methods, such as the density‐fitted orbital‐optimized linearized coupled‐cluster doubles (DF‐OLCCD), coupled‐cluster singles and doubles (CCSD), and coupled‐cluster singles and doubles with perturbative triples [CCSD(T)], a high‐accuracy study of structures and energetics for cationic water clusters [normalH2On+, n = 2‐6] is presented. In this study, 2 dimer, 8 trimer, 18 tetramer, 23 pentamer, and 25 hexamer clusters are reported. Most of the structures considered are reported for the first time. Relative, binding, and vertical attachment energies (VAEs), for the first time, are presented at the complete basis set (CBS) limit, extrapolating energies of the aug‐cc‐pVTZ and aug‐cc‐pVQZ basis sets, to provide the most accurate energetics to date. Our results demonstrate that as cluster size increases, the VAE value decreases, which indicates that large‐size clusters better compensate for the electron deficiency compared with small‐size clusters. The VAE values for pentamer and hexamer clusters are 118.5 to 165.5 and 121.9 to 153.7 kcal mol−1, respectively. Further, our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in cationic clusters due to hydrogen bond interactions. The average binding energy per water molecule varies from −16.6 to −21.8 kcal mol−1 for the clusters considered. Hence, we present the most extensive and accurate study on ionized water clusters to date. Further, our results indicate that the DF‐OLCCD method is very promising for ionic molecular clusters, and its accuracy approaches the CCSD(T) quality. The inexpensive analytic gradients of DF‐OLCCD, compared with CCSD(T), make it very helpful for high‐accuracy studies of molecular geometries.

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Structural Progression in Clusters of Ionized Water, (H₂O)_n=1–5⁺

Cited by 43 publications

References 125 publications

Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Hydrogen bonding cooperation in glycine‐(water)_n clusters studied by density functional theory calculations

Ionized water clusters , n = 2 to 6: A high‐accuracy study of structures and energetics

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Structural Progression in Clusters of Ionized Water, (H2O)n=1–5+

Cited by 43 publications

References 125 publications

Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate

Hydrogen bonding cooperation in glycine‐(water)n clusters studied by density functional theory calculations

Ionized water clusters , n = 2 to 6: A high‐accuracy study of structures and energetics

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Product

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Structural Progression in Clusters of Ionized Water, (H₂O)_n=1–5⁺

Hydrogen bonding cooperation in glycine‐(water)_n clusters studied by density functional theory calculations