(Q51576382)

7 April 2018

title

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

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main subject

infrared spectroscopy

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Yimin Wang

1

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7 April 2018

Joel M Bowman

series ordinal

2

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7 April 2018

language of work or name

English

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publication date

1 April 2011

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7 April 2018

Journal of Chemical Physics

published in

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7 April 2018

volume

134

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issue

15

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page(s)

154510

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7 April 2018

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

cites work

1 reference

21 January 2018

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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.

21 January 2018

1 reference

The vibrational proton potential in bulk liquid water and ice.

21 January 2018

1 reference

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

21 January 2018

1 reference

Vibration-rotation-tunneling levels of the water dimer from an ab initio potential surface with flexible monomers.

21 January 2018

1 reference

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

21 January 2018

1 reference

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

21 January 2018

1 reference

MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules

21 January 2018

1 reference

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.

21 January 2018

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Time-domain calculations of the polarized Raman spectra, the transient infrared absorption anisotropy, and the extent of delocalization of the OH stretching mode of liquid water.

21 January 2018

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

21 January 2018

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Calculation of overtone O-H stretching bands and intensities of the water trimer

21 January 2018

1 reference

Quantum vibrational analysis of hydrated ions using an ab initio potential.

21 January 2018

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Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

21 January 2018

1 reference

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

21 January 2018

1 reference

Ab initio potential energy and dipole moment surfaces of (H2O)2.

21 January 2018

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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

21 January 2018

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Time-Domain Theoretical Analysis of the Noncoincidence Effect, Diagonal Frequency Shift, and the Extent of Delocalization of the CO Stretching Mode of Acetone/Dimethyl Sulfoxide Binary Liquid Mixtures

21 January 2018

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Characterization of a cage form of the water hexamer

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3579995

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7 April 2018

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7 April 2018