Detection of the book isomer from the OH-stretch spectroscopy of size selected water hexamers

Steinbach, C.; Andersson, Pernilla; Melzer, Mario; Kazimirski, J. K.; Buck, U.; Buch, V.

doi:10.1039/b400664j

Cited by 70 publications

(96 citation statements)

References 49 publications

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“…[1,9] Thus many studies have been presented on the structure of water clusters from small to large sizes both experimentally and theoretically. [10][11][12][13][14][15][16][17][18][19][20] For small clusters with up to ten water molecules, most computational ab initio investigations predict approximately the same geometries, which are consistent with experimental results. [1,2,4,7,10,14] However, for a large cluster, it is still a challenge to obtain the structure that corresponds to the global minimum energy since the conformational space grows exponentially as the size of cluster increases.…”

Section: Introductionsupporting

confidence: 80%

“…Due to both deficiencies in the level of theory used and the neglect of anharmonicity in the normal-mode calculations the computed and experimental frequencies will differ, and generally for larger frequencies the computed frequencies will be red-shifted compared to the experimental. [34] The computed OH stretching vibrational wavenumbers are therefore scaled according to the following formula, which was obtained from least-squares fitting to the experimental [35,36] …”

Section: Computational Detailsmentioning

confidence: 99%

“…Experimentally, the IR spectra are being used to identify the geometrical structure of small clusters. [10,11,13,22,23] At the same time, theoretical IR spectra of water clusters are frequently simulated based on quantum-chemical computations to help determine the molecular structure of water clusters through comparing with experimental results. [5,6,[24][25][26] Regarding quantum-chemical studies of vibrations of larger clusters, the IR spectra of different (H 2 O) 20 isomers were calculated by Fanourgakis et al at the level of MP2 theory, where they demonstrated the different spectral features for the isomers and that these features could be related to the spectra of their constituent fragments.…”

Section: Introductionmentioning

confidence: 99%

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Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Liu

Ojamäe

2014

J Mol Model

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Abstract:The thermodynamic stabilities and IR spectra of the three water clusters (H 2 O) 20, (H 2 O) 54, and (H 2 O) 100 are studied by quantum-chemical computations. After full optimization of (H 2 O) 20,54,100 structures using the hybrid density functional B3LYP together with the 6-31+G(d, p) basis set, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free energies of the water clusters at 298 K are investigated. Furthermore, the OH stretching vibrational IR spectra of water molecules in (H 2 O) 20,54,100 are simulated and split into sub-spectra for different H-bond groups depending on the conformations of the hydrogen bonds. From the computed spectra the different spectroscopic fingerprint features of water molecules in different H-bond conformations in the water clusters are inferred.2

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Section: Introductionsupporting

confidence: 80%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Liu

Ojamäe

2014

J Mol Model

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“…32 Finally, we provide circumstantial evidence for the topologically versatile hexamer. 2,12,[33][34][35][36] After a brief description of the experimental setup, the spontaneous Raman spectra will be presented and assigned. The discussion of excitonic patterns in the cyclic clusters will start with the most clearcut tetramer case and extend to the trimer and pentamer, followed by preliminary assignments of non-cyclic hexamer bands.…”

Section: Introductionmentioning

confidence: 99%

The Raman spectrum of isolated water clusters

Otto

Xue

Zielke

et al. 2014

Phys. Chem. Chem. Phys.

111

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Cold water oligomers (H 2 O) n and (D 2 O) n with n = 2-5 are assigned in spontaneous Raman scattering spectra of seeded rare gas expansions for the first time. Comparison with infrared spectra provides direct experimental insights into the hydrogen bond-mediated excitonic OH oscillator coupling, which is responsible for ultrafast energy transfer between water molecules, usually suppressed by isotopic dilution in femtosecond experiments for the condensed phase. The experimental coupling constants are compared to those in state-of-the-art full-dimensional water potential energy hypersurfaces, leaving room for improvement in the description of the coupled dynamics in water. Evidence for intensified Fermi resonance between OH stretching and OH bending motion beyond water trimers is collected.

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“…Neutral water clusters have been well investigated. [57][58][59][60][61][62][63][64][65][66][67][68][69][70] With this background, it is useful to examine how the structures and properties of these water clusters are modulated in the presence of cations, anions, protons, electrons, and systems. Ion-dipole interaction is the dominant force for the interaction of water molecules and cations.…”

Section: Clustersmentioning

confidence: 99%

Understanding Clusters toward the Design of Functional Molecules and Nanomaterials

Singh

Lee

Choi

et al. 2007

Bulletin of the Chemical Society of Japan

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In this account, we highlight the theoretical investigations of various cluster systems comprising of water clusters, -containing clusters, and metallic clusters. We illustrate how these investigations help us understand and design structures and properties of nanowires, novel functional ionophores/receptors, and nanomaterials. Many of these theoretically predicted systems have been experimentally realized and some of the predicted structures/properties are left for the future which of course could be promising challenges for experimentalists.

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Detection of the book isomer from the OH-stretch spectroscopy of size selected water hexamers

Cited by 70 publications

References 49 publications

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

The Raman spectrum of isolated water clusters

Understanding Clusters toward the Design of Functional Molecules and Nanomaterials

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