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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 13
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Original Articles

The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study

A. V. GUBSKAYA Department of Chemistry, Dalhousie University, Halifax Nova Scotia, B3H 4J3, Canada
&
P. G. KUSALIK Department of Chemistry, Dalhousie University, Halifax Nova Scotia, B3H 4J3, Canada
Pages 1107-1120 | Received 31 Oct 2000, Accepted 20 Jan 2001, Published online: 16 Nov 2009

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M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo & C. J. Mundy. (2007) Spatial correlation of dipole fluctuations in liquid water. Molecular Physics 105:10, pages 1411-1417.
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ANDERS OSTED, JACOB KONGSTED, KURTV. MIKKELSEN & OVE CHRISTIANSEN. (2003) A CC2 dielectric continuum model and a CC2 molecular mechanics model. Molecular Physics 101:13, pages 2055-2071.
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Yann Foucaud, Jean-François Dufrêche, Bertrand Siboulet, Magali Duvail, Alban Jonchère, Olivier Diat & Rodolphe Vuilleumier. (2022) Why local and non-local terms are essential for second harmonic generation simulation?. Physical Chemistry Chemical Physics 24:21, pages 12961-12973.
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Randy A Bartels, Dan Oron & Hervé Rigneault. (2021) Low frequency coherent Raman spectroscopy. Journal of Physics: Photonics 3:4, pages 042004.
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Miguel Jorge, José R.B. Gomes & Andrew W. Milne. (2021) Self-consistent electrostatic embedding for liquid phase polarization. Journal of Molecular Liquids 322, pages 114550.
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Claude Millot. 2021. Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology. Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology 113 132 .
N. Smolentsev & S. Roke. (2020) Self-Assembly at Water Nanodroplet Interfaces Quantified with Nonlinear Light Scattering. Langmuir 36:31, pages 9317-9322.
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Houxian Chen, Menglin Liu & Tianying Yan. (2020) Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations. Chemical Physics Letters 752, pages 137555.
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D. N. Putintsev & N. M. Putintsev. (2019) New equation for calculating electronic polarizability using refractometry. New equation for calculating electronic polarizability using refractometry.
P.G. Kusalik, A.V. Gubskaya & L. Hernandez de la Pena. 2019. International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004). International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) 1088 1091 .
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Ping-Han Tang & Ten-Ming Wu. (2018) Molecular dynamics simulations for optical Kerr effect of TIP4P/2005 water in liquid and supercooled states. Journal of Molecular Liquids 269, pages 38-46.
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David P. Shelton. (2017) Water-water correlations in electrolyte solutions probed by hyper-Rayleigh scattering. The Journal of Chemical Physics 147:21.
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David P. Shelton. (2017) Structural correlation in water probed by hyper-Rayleigh scattering. The Journal of Chemical Physics 147:15.
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Xiaochuan Ge & Deyu Lu. (2017) Molecular polarizability of water from local dielectric response theory. Physical Review B 96:7.
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Gabriele Tocci, Chungwen Liang, David M. Wilkins, Sylvie Roke & Michele Ceriotti. (2016) Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids. The Journal of Physical Chemistry Letters 7:21, pages 4311-4316.
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Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis & Claude Millot. (2016) Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. Journal of Computational Chemistry 37:23, pages 2125-2132.
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Alex G. F. de Beer & Sylvie Roke. (2016) What interactions can distort the orientational distribution of interfacial water molecules as probed by second harmonic and sum frequency generation?. The Journal of Chemical Physics 145:4.
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Vincent W. Couling & David P. Shelton. (2015) Hyperpolarizability dispersion measured for (CH3)2O. The Journal of Chemical Physics 143:22.
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David P. Shelton. (2012) Gas phase hyper-Rayleigh scattering measurements. The Journal of Chemical Physics 137:4.
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Kazuya Shiratori & Akihiro Morita. (2011) Molecular theory on dielectric constant at interfaces: A molecular dynamics study of the water/vapor interface. The Journal of Chemical Physics 134:23.
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J. Wambui Mutoru, Alana Leahy-Dios & Abbas Firoozabadi. (2011) Modeling infinite dilution and Fickian diffusion coefficients of carbon dioxide in water. AIChE Journal 57:6, pages 1617-1627.
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I. V. Leontyev & A. A. Stuchebrukhov. (2010) Electronic Polarizability and the Effective Pair Potentials of Water. Journal of Chemical Theory and Computation 6:10, pages 3153-3161.
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David P. Shelton. (2009) Electric field of Ions in solution probed by hyper-Rayleigh scattering. The Journal of Chemical Physics 130:11.
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Viviana Garbuio, Michele Cascella & Olivia Pulci. (2009) Excited state properties of liquid water. Journal of Physics: Condensed Matter 21:3, pages 033101.
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Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, Patrick Norman, Dan Jonsson & Hans Ågren. (2004) Sign Change of Hyperpolarizabilities of Solvated Water, Revised:  Effects of Equilibrium and Nonequilibrium Solvation. The Journal of Physical Chemistry A 108:41, pages 8961-8965.
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Bertrand Guillot. (2002) A reappraisal of what we have learnt during three decades of computer simulations on water. Journal of Molecular Liquids 101:1-3, pages 219-260.
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Anna V. Gubskaya & Peter G. Kusalik. (2002) The total molecular dipole moment for liquid water. The Journal of Chemical Physics 117:11, pages 5290-5302.
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