A normal coordinate analysis based on the local structure of liquid water

1972 ◽  
Vol 41 (3) ◽  
pp. 512-533 ◽  
Author(s):  
Jon B. Bryan ◽  
Basil Curnutte
Keyword(s):  
Liquid Water ◽  
Local Structure ◽  
Normal Coordinate Analysis ◽  
Normal Coordinate ◽  
Structure Of Liquid

scholarly journals Low-order many-body interactions determine the local structure of liquid water

2019 ◽  
Vol 10 (35) ◽  
pp. 8211-8218 ◽  
Author(s):  
Marc Riera ◽  
Eleftherios Lambros ◽  
Thuong T. Nguyen ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Liquid Water ◽  
Local Structure ◽  
Quantum Effects ◽  
Many Body ◽  
Three Body ◽  
Many Body Interactions ◽  
Nuclear Quantum Effects ◽  
Structure Of Liquid ◽  
Low Order

Two-body and three-body energies, modulated by higher-body terms and nuclear quantum effects, determine the structure of liquid water and require sub-chemical accuracy that is achieved by the MB-pol model but not by existing DFT functionals.

The multiple local structures in liquid water

2018 ◽  
Vol 32 (18) ◽  
pp. 1840003 ◽  
Author(s):  
Cheng Yang ◽  
Xin Zhou
Keyword(s):  
Computer Technology ◽  
Liquid Water ◽  
Local Structure ◽  
Principal Component ◽  
Solution Theory ◽  
Linear Superposition ◽  
Local Structures ◽  
Basic Functions ◽  
Amorphous Ices ◽  
Structure Of Liquid

The debate over whether the structure of liquid water is homogeneous or mixed with a variety of structures has been going on for more than one century. With the discovery of different amorphous ices and advances in computer technology, mixture model is gaining more and more attention. In this paper, the latest progress in the experiment and simulation of the local structure of liquid water is introduced firstly. Secondly, the principal component analysis is used to study the water’s Raman spectra and tetrahedral-order distributions. We find that both the spectra and distributions can be obtained by linear superposition of two basic functions, which correspond to the existence of two local structures in liquid water. Finally, we introduce the development of using the binary regular solution theory to explain some thermodynamic properties of liquid water.

Interplay between Microscopic Diffusion and Local Structure of Liquid Water

2010 ◽  
Vol 114 (50) ◽  
pp. 16713-16717 ◽  
Author(s):  
Alessandro Cunsolo ◽  
Andrea Orecchini ◽  
Caterina Petrillo ◽  
Francesco Sacchetti
Keyword(s):  
Liquid Water ◽  
Local Structure ◽  
Structure Of Liquid

Probing the Local Structure of Liquid Water by X-ray Absorption Spectroscopy†

2006 ◽  
Vol 110 (40) ◽  
pp. 20038-20045 ◽  
Author(s):  
Jared D. Smith ◽  
Christopher D. Cappa ◽  
Benjamin M. Messer ◽  
Walter S. Drisdell ◽  
Ronald C. Cohen ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Liquid Water ◽  
Local Structure ◽  
X Ray ◽  
X Ray Absorption ◽  
Structure Of Liquid

Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective

2008 ◽  
Vol 129 (12) ◽  
pp. 124512 ◽  
Author(s):  
Haigang Lu ◽  
Yuekui Wang ◽  
Yanbo Wu ◽  
Pin Yang ◽  
Lemin Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Local Structure ◽  
Atoms In Molecules ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Structure Of Liquid

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

2019 ◽  
Author(s):  
Marc Riera ◽  
Eleftherios Lambros ◽  
Thuong T. Nguyen ◽  
Andreas W. Goetz ◽  
Francesco Paesani
Keyword(s):  
Total Energy ◽  
Liquid Water ◽  
Local Structure ◽  
Great Promise ◽  
Many Body ◽  
Hydrogen Bond Networks ◽  
The Many ◽  
Three Body ◽  
Many Body Interactions ◽  
Structure Of Liquid

<div> <div> <div> <p>Despite its apparent simplicity, water displays unique behavior across the phase diagram which is strictly related to the ability of the water molecules to form dense, yet dynamic, hydrogen- bond networks that continually fluctuate in time and space. The competition between different local hydrogen-bonding environments has been hypothesized as a possible origin of the anomalous properties of liquid water. Through a systematic application of the many-body expansion of the total energy, we demonstrate that the local structure of liquid water at room temperature is determined by a delicate balance between two-body and three-body energies, which is further modulated by higher-order many-body effects. Besides providing fundamental insights into the structure of liquid water, this analysis also emphasizes that a correct representation of two-body and three-body energies requires sub-chemical accuracy that is nowadays only achieved by many-body models rigorously derived from the many-body expansion of the total energy, which thus hold great promise for shedding light on the molecular origin of the anomalous behavior of liquid water. </p> </div> </div> </div>

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

2019 ◽  
Author(s):  
Marc Riera ◽  
Eleftherios Lambros ◽  
Thuong T. Nguyen ◽  
Andreas W. Goetz ◽  
Francesco Paesani
Keyword(s):  
Total Energy ◽  
Liquid Water ◽  
Local Structure ◽  
Great Promise ◽  
Many Body ◽  
Hydrogen Bond Networks ◽  
The Many ◽  
Three Body ◽  
Many Body Interactions ◽  
Structure Of Liquid

<div> <div> <div> <p>Despite its apparent simplicity, water displays unique behavior across the phase diagram which is strictly related to the ability of the water molecules to form dense, yet dynamic, hydrogen- bond networks that continually fluctuate in time and space. The competition between different local hydrogen-bonding environments has been hypothesized as a possible origin of the anomalous properties of liquid water. Through a systematic application of the many-body expansion of the total energy, we demonstrate that the local structure of liquid water at room temperature is determined by a delicate balance between two-body and three-body energies, which is further modulated by higher-order many-body effects. Besides providing fundamental insights into the structure of liquid water, this analysis also emphasizes that a correct representation of two-body and three-body energies requires sub-chemical accuracy that is nowadays only achieved by many-body models rigorously derived from the many-body expansion of the total energy, which thus hold great promise for shedding light on the molecular origin of the anomalous behavior of liquid water. </p> </div> </div> </div>

scholarly journals The Anomalies and Local Structure of Liquid Water from Many-Body Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Thomas E. Gartner III ◽  
Kelly M. Hunter ◽  
Eleftherios Lambros ◽  
Alessandro Caruso ◽  
Marc Riera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Local Structure ◽  
Ambient Pressure ◽  
Liquid Density ◽  
Many Body ◽  
The Many ◽  
Dynamics Simulations ◽  
Structure Of Liquid

For the last 50 years, researchers have sought molecular models that can accurately reproduce water’s microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, molecular dynamics simulations with the many-body MB-pol model are performed to monitor the thermodynamic response functions and local structure of liquid water from the boiling point down to deeply supercooled temperatures at ambient pressure. The isothermal compressibility and isobaric heat capacity show maxima at ~223 K, in excellent agreement with recent experiments, and the liquid density exhibits a minimum at ~208 K. Furthermore, a local tetrahedral arrangement, where each water molecule accepts and donates two hydrogen bonds, is the most probable hydrogen-bonding topology at all temperatures. This work suggests that MB-pol may provide predictive capability for studies of liquid water’s physical properties across broad ranges of thermodynamic states.

Vibration spectra of sulphur tetranitride

1981 ◽  
Vol 46 (11) ◽  
pp. 2613-2619 ◽  
Author(s):  
Jiří Toužín
Keyword(s):  
Solid State ◽  
Raman Spectra ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Vibration Spectra

Available data on infrared and Raman spectra of S4N4 in solid state and solutions have been verified and completed. On the basis of normal coordinate analysis an attempt has been made to define with more precision the interpretation of vibration spectra of this compound given in earlier reports.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

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