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The Rayleigh depolarization ratio and rotational Raman spectrum of water vapor and the polarizability components for the water molecule
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In this article, the rotational Raman spectrum of water vapor and the measurement of the depolarization ratio for Rayleigh scattering from water vapor was found to be (3.0±1.4) ×10−4.Abstract:
This paper describes the observation and computer simulation of the rotational Raman spectrum of water vapor and the measurement of the depolarization ratio for Rayleigh scattering from water vapor, which was found to be (3.0±1.4) ×10−4. These results were combined with the value of the mean polarizability to calculate the principal polarizability components of the water molecule. At 514.5 nm, they are (in units of 10−24 cm3): αxx=1.468±0.003, αyy =1.415±0.013, and αzz=1.528±0.013, where the x axis is the dipole axis and the y axis is perpendicular to the molecular plane.read more
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Dynamical fluctuating charge force fields: Application to liquid water
TL;DR: In this article, a new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water, based on the concept of electronegativity equalization.
Journal ArticleDOI
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
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A simple polarizable model of water based on classical Drude oscillators
TL;DR: In this article, a simple polarizable water model is developed and optimized for molecular dynamics simulations of the liquid phase under ambient conditions, where the permanent charge distribution of the water molecule is represented by three point charges: two hydrogen sites and one additional M site positioned along the HOH bisector.
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Towards an assessment of the accuracy of density functional theory for first principles simulations of water
TL;DR: In this paper, a series of 20 ps ab initio molecular dynamics simulations of water at ambient density and temperatures ranging from 300 to 450 K are presented, where Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for systems containing 54 and 64 water molecules.
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A molecular dynamics study of polarizable water
TL;DR: In this paper, the authors investigated the effect of adding a point polarizability to a SPC like rigid water model in molecular dynamics simulations and proposed a new algorithm for calculating the induced dipole moments based on a predictive, instead of an iterative, scheme.
References
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Book
Principles of Optics
TL;DR: In this paper, the authors discuss various topics about optics, such as geometrical theories, image forming instruments, and optics of metals and crystals, including interference, interferometers, and diffraction.
Principles of Optics
TL;DR: In this article, the authors discuss various topics about optics, such as geometrical theories, image forming instruments, and optics of metals and crystals, including interference, interferometers, and diffraction.
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Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز