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Int. J. Mol. Sci., Volume 4, Issue 12 (December 2003), Pages 586-606

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Research

Open AccessArticle Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors
Int. J. Mol. Sci. 2003, 4(12), 586-594; doi:10.3390/i4120586
Received: 7 September 2003 / Accepted: 28 October 2003 / Published: 4 December 2003
Cited by 2 | PDF Full-text (102 KB) | HTML Full-text | XML Full-text
Abstract
The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The e®ect of electron correlation [...] Read more.
The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The e®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors. Full article
Open AccessArticle Thermodynamic, Structural and Transport Properties of Lennard-Jones Liquid Systems. A Molecular Dynamics Simulations of Liquid Helium, Neon, Methane and Nitrogen
Int. J. Mol. Sci. 2003, 4(12), 595-606; doi:10.3390/i4120595
Received: 12 May 2003 / Accepted: 14 October 2003 / Published: 4 December 2003
Cited by 16 | PDF Full-text (291 KB) | HTML Full-text | XML Full-text
Abstract
Molecular dynamics calculations are carried out in order to find the properties of Lennard Jones liquids in different state points of their phase diagram. The spherical shape and the stability of the helium, neon, methane and nitrogen make the liquids easily accessible [...] Read more.
Molecular dynamics calculations are carried out in order to find the properties of Lennard Jones liquids in different state points of their phase diagram. The spherical shape and the stability of the helium, neon, methane and nitrogen make the liquids easily accessible to numerical simulation. Thermodynamic, structural, and transport properties are studied and compared with both experimental data and recent theoretical investigations. In the present work, up to 22 state points are covered, some of which are near or at the triple point. It will be shown that the classical approach leads to data that are in very good agreement with experiments and other types of calculations. At high temperatures and low densities, we observe a decrease in the uncertainties in the stress autocorrelation function by increasing the number of iterations. Full article

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