Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer-Reference-Cited by-同舟云学术

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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

Published:2011-03-07 Issue:9 Volume:134 Page:094509
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Wang Yimin,Huang Xinchuan,Shepler Benjamin C.,Braams Bastiaan J.,Bowman Joel M.

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3554905

Reference25 articles.

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

2. Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

3. Newab initiopotential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

4. Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

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

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