(Q46275814)

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Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory

scientific article published in September 2013

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory (English)

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

2

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

Sotiris Xantheas

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

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Evangelos Miliordos

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21 December 2017

http://europepmc.org/abstract/MED/24070285

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1 September 2013

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

Journal of Chemical Physics

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21 December 2017

http://europepmc.org/abstract/MED/24070285

139

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Europe PubMed Central

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21 December 2017

http://europepmc.org/abstract/MED/24070285

11

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Europe PubMed Central

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21 December 2017

http://europepmc.org/abstract/MED/24070285

114302

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime

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Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

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CCSDTQ Optimized Geometry of Water Dimer.

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The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both

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Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

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Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

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Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy

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IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement

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Structure and vibrational spectra of small water clusters from first principles simulations.

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Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field.

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Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

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Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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Measurement of quantum tunneling between chiral isomers of the cyclic water trimer

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Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.

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21 January 2018

A Critical Assessment of Two-Body and Three-Body Interactions in Water

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Direct absorption spectroscopy of water clusters formed in a continuous slit nozzle expansion

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Infrared spectra of water clusters in krypton and xenon matrices

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Experimental and theoretical investigations of the dissociation energy (D0) and dynamics of the water trimer, (H2O)3.

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Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.

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21 January 2018

Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies

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Characterization of a cage form of the water hexamer

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Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

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Identifiers

10.1063/1.4820448

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

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