The large quadrupole of water molecules

Many quantum mechanical calculations indicate water molecules in the gas and liquid phase have much larger quadrupole moments than any of the common site models of water for computer simulations. Here, comparisons of multipoles from quantum mechanical∕molecular mechanical (QM∕MM) calculations at the...

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Bibliografske podrobnosti
Main Authors: Niu, Shuqiang, Tan, Ming-Liang, Ichiye, Toshiko
Format: Artigo
Jezik:Inglês
Izdano: American Institute of Physics 2011
Teme:
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC3081860/
https://ncbi.nlm.nih.gov/pubmed/21476758
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3569563
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