Structure and Bonding in Ionized Water Clusters

Do, Hainam; Besley, Nicholas A.

doi:10.1021/jp405052g

Cited by 44 publications

(49 citation statements)

References 40 publications

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“…These obtained relative energies of W 1 -W 3 and W 15 are also in reasonable agreement with the corresponding energies obtained at the CCSD(T)/6-311++G**//MP2/6-311+ +G** (for energy) + B3LYP/6-311++G** (for ZPVE) level [47]. Table 1 also shows us that the number of hydrogen bonds is not a crucial factor for deciding the stability of an isomer.…”

Section: Relationship Between the Structure And Energysupporting

confidence: 86%

“…Lee and Kim[46] deduced and ) and 4nR4 (neutral water molecule type). The four isomers reported by Do and Besley[47] are also found by us.Fig. 2 Relative energies of these (H 2 O) 4 + isomers without (E e and E e ') and with (E 0 and E 0 ') zero point vibrational energy correction (ZPVE) with respect to W 1 at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ level, respectively, where the ZPVEs are obtained at the MP2/aug-cc-pVDZ level for isomers W1-W13, at the B3LYP/6-311++G** level for W14-W18.…”

supporting

confidence: 79%

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Structural exploration and properties of (H2O)4+ cluster via ab initi

Chen

et al. 2015

Chemical Physics

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Section: Relationship Between the Structure And Energysupporting

confidence: 86%

supporting

confidence: 79%

Structural exploration and properties of (H2O)4+ cluster via ab initi

Chen

et al. 2015

Chemical Physics

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“…The structures corresponding to the global minimum for the (H 2 O) 7 and (H 2 O) 3 (CH 3 OH) 4 clusters are illustrated in Figure 7, which shows the structures to be similar with the methyl groups of methanol occupying the sites of free hydrogens in the (H 2 O) 7 cluster. Other studies have considered radical cation clusters including water [258,259] with a combination of DFT and MP2 methods. Low-energy structures that correspond to different characteristic structural motifs can be identified.…”

Section: Basin Hopping For Low-lying Minima Of Clustersmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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2,707

2,077

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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“…First, the geometry was fully optimized at the MP2/6-31++G(d,p) level. All the vibrational frequencies of (H 2 O) 3 were positive, indicating that the structure of (H 2 O) 3 is located at a local minimum on the potential energy surface. The trajectory was started from the optimized structure with the assumption of vertical ionization.…”

Section: Lifetime Of Intermediate Complexmentioning

confidence: 98%

“…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%

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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Structure and Bonding in Ionized Water Clusters

Cited by 44 publications

References 40 publications

Structural exploration and properties of (H2O)4+ cluster via ab initi

Structural exploration and properties of (H2O)4+ cluster via ab initi

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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

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