Last edited by Tojalkis
Monday, November 9, 2020 | History

6 edition of Computational Aspects of Electric Polarizability Calculations found in the catalog.

# Computational Aspects of Electric Polarizability Calculations

## by G. Maroulis

Written in English

Subjects:
• Applications of Computing,
• Atomic & molecular physics,
• Science,
• Science/Mathematics,
• Science / Physics,
• General,
• Mathematics,
• Molecular electronics,
• Polarizability (Electricity)

• The Physical Object
FormatPaperback
Number of Pages536
ID Numbers
Open LibraryOL12317711M
ISBN 101586036432
ISBN 109781586036430
OCLC/WorldCa148634541

Electric polarizability and hyperpolarizability of carbon monoxide. G Maroulis. The Journal of Physical Chemistry (32), , Computational Aspects of Interaction Hyperpolarizability Calculations. Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the calculation of electric. We use a variation–perturbation method to calculate the electric polarizabilities and the electric dipole moment of the LiH molecule. We obtain for the perpendicular polarizability and (×10 −24 cm 3) for the parallel result for the electric dipole moment at equilibrium nuclear distance is , which is in excellent agreement with the experimental .

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### Computational Aspects of Electric Polarizability Calculations by G. Maroulis Download PDF EPUB FB2

Buy Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters - (Stand Alone) on FREE SHIPPING on qualified orders Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters - (Stand Alone): G.

Maroulis, Editor: : BooksCited by: Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters Book Edition of Journal of Computational Methods in Sciences and Engineering Editor: G.

Maroulis Augustpp., softcover ISBN: Price: US$/ € / £ This publication brings together contributions by eminent specialists in the field of the theoretical determination of electric polarizability. The. Our Stores Are Open Book Annex Membership Educators Gift Cards Stores & Events Help Auto Suggestions are available once you type at least 3 letters. Use up arrow (for mozilla firefox browser alt+up Price:$ Order Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters ISBN @ € Qty: This publication brings together contributions by eminent specialists in the field of the theoretical determination of electric polarizability.

Atoms, Molecules and Clusters. Author: George Maroulis. Publisher: IOS Press ISBN: Page: View: DOWNLOAD NOW» Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability.

Journal of Computational Methods in Sciences and Engineering 4 () IOS Press Guest-editorial Computational aspects of electric polarizability calculations.

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I Article type: Editorial Authors: Maroulis, George. Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters Article (PDF Available) in Journal of Computational.

Distortional polarizability is distinguished by two types: (1) electronic and (2) ionic or atomic. Both of them are classified in a common category since they are characterized by relative displacements (deformations) of charges, either between electron orbits and nuclei, or between ions, resulting from the application of electric field, Fig.

The method is applied to calculate the polarizability functions of N$_2$ and O$_2$ molecules in the range of internuclear distances (0, ∞).

Reference book on atomic and molecular physics, Atomizdat, Moscow, Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I.

August As the TD-DFT calculations were necessarily obtained with two additional hydrogens to saturate the backbone bonds, the molecular value of the polarizability of the amino acid residues is overestimated by the TD-DFT calculations. Journal of Computational Methods in Sciences and Engineering Volume 4, Issue 3.

Computational aspects of electric. The major goal of the Journal of Computational Methods in Sciences and Engineering (JCMSE) is the publication of new research results on computational methods in sciences and experience had taught us that computational methods originally developed in a given basic science, e.g.

physics, can be of paramount importance to other neighboring. Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability (Computational, Numerical and Mathematical Methods in Science) [Maroulis, George] on *FREE* shipping on qualifying offers.

Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability (ComputationalReviews: 1. The contents of Table 1 reveal a strong interaction picture for short interatomic distances R/a on correlation reduces the magnitude of the dipole moment.

At R/a 0 = 4, we obtain μ z ≡ μ = − (SCF) and − (MP2): a reduction of the magnitude of the interaction dipole by %. In relative terms the effect is significant for all distances.

Atoms, molecules and clusters in electric fields: Theoretical approaches to the calculation of electric polarizability. Imperial College Press, London () (ISBN ) 3.

George Maroulis Computational aspects of electric polarizability calculations: Atoms, molecules and clusters. IOS Press, Amsterdam () (ISBN ) 4. Electricity - Electricity - Dielectrics, polarization, and electric dipole moment: The amount of charge stored in a capacitor is the product of the voltage and the capacity.

What limits the amount of charge that can be stored on a capacitor. The voltage can be increased, but electric breakdown will occur if the electric field inside the capacitor becomes too large.

We report an extensive ab initio study of the electric dipole polarizability and hyperpolarizability of carbon monoxide. The bond length dependence of the molecular properties has been determined from finite-field complete fourth-order many-body perturbation theory and coupled cluster calculations with very large, well-optimized basis sets of Gaussian functions.

Computational, Numerical and Mathematical Methods in Sciences and Engineering: Volume 1 Atoms, Molecules and Clusters in Electric Fields Theoretical Approaches to the Calculation of Electric Polarizability.

Theoretical Approaches to the Calculation of Electric Polarizability (Imperial College Press, Singapore, ) Google Scholar 7.

Maroulis (ed.), Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters (IOS Press, Amsterdam, ) Google Scholar.

We report an extensive investigation of the interaction hyperpolarizability of a number of model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a neon atom, and the rare gas diatoms He2, Ne2, Ar2, and Kr2. Our approach relies on finite-field many-body perturbation theory and coupled cluster calculations.

The exploration of the various aspects. Electric polarizability Definition. Electric polarizability is the relative tendency of a charge distribution, like the electron cloud of an atom or molecule, to be distorted from its normal shape by an external electric field.

The polarizability in isotropic media is defined as the ratio of the induced dipole moment of an atom to the electric field that produces this dipole moment. Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability - Ebook written by George Maroulis.

"Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters". In G. Maroulis (ed.). Atomic Static Dipole Polarizabilities. IOS Press. [permanent dead link] 1 2 A. Silenko (18 Nov ). "Manifestation of tensor magnetic polarizability of the deuteron in storage ring experiments".

Springer Berlin / Heidelberg. The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule.

This estimation is made by a variational method in the hypothesis that the molecular polarizability does not change in time of the absorption.

We have examined the predictive capability of density functional theory methods in calculations of electric polarizability and hyperpolarizability. We have focused on test cases belonging to three high-priority classes of molecular systems: “soft” metal clusters, novel types of compounds, and weakly bonded molecules.

The ab initio calculations and first principles simulations do not agree on the actual value, but mostly point to a much greater value than the effective D of TIP3P and SPC/E: D in D in D in D in R15, in Ref   Tools for comparing experimental and computational ideal-gas thermochemical properties.

Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities Molecules in the CCCBDB mostly have the following constraints: Well-established experimental heat of formation.

Computational aspects of electric polarizability calculations: Atoms, molecules and clusters George Maroulis Journal of Computational Methods in Sciences and Engineering 4 () IOS Press Guest-editorial George Maroulis Department of Chemistry, University of Patras, Patras, Greece E-mail: [email protected]

For other methods, the derivative calculations are performed numerically 20 (finite field techniques), as introduced by Komornicki and McIver. 21 Neither treatment is able to consider the frequency‐dependence of the polarizability, because they regard only the effect of a static electric field on molecular properties.

In order to evaluate. Theory of Polarization: A Modern Approach 33 Fig. Induced (pseudo)charge density ρ(ind)(r)inthe() plane linearly induced by a constant ﬁeld E in the [] direction, indicated by the arrow, in crystalline silicon. The ﬁeld has unit magnitude (in.

Atoms, molecules and clusters in electric fields: Theoretical approaches to the calculation of electric polarizability. Imperial College Press, London () (ISBN ) 3. George Maroulis Computational aspects of electric polarizability calculations: Atoms, molecules and clusters.

IOS Press, Amsterdam () (ISBN ) 4. The book explains normal and anomalous saturation, electrostriction, as well as the non-linear effect due to the anisotropy of polarizability and hyperpolarizabilities. The text can prove beneficial for researchers, investigators or scientists whose work involve organic chemistry, analytical chemistry, physical chemistry, and inorganic chemistry.

Electric polarization, slight relative shift of positive and negative electric charge in opposite directions within an insulator induced by an external electric field. Polarization occurs when an electric field distorts the negative cloud of electrons around positive atomic nuclei in a direction opposite the field.

Point Inducible Dipole. The point inducible dipole model (PID) was first outlined by Silberstein in This model has been extensively used to calculate molecular polarizabil15,17–22 and to account for many-body effects in condensed phase simulations 23–Typically, in the PID, an atom is a polarizable site where the electric field direction and.

electric ﬁeld at a position r outside the sphere must be F− ∇(F rr3 0/r 3). This is equivalent to replacing the sphere with a point electric dipole, d= αF, (1) where α = r3 0 is the dipole polarizability of the sphere1.

An arbitrary applied electric ﬁeld can be de-composed into multipole ﬁelds of the form Fk q(r) = −Fk q. The dependence of multipole moments and polarizabilities on external fields appears in many applications including biomolecular molecular mechanics, optical non-linearity, nanomaterial calculations.

and Electrical Measurements of ε Material Optical, n2 Electrical, ε diamond Only electrical polariztion NaCl Electrical and ionic polariztion H 2O Electrical, ionic, and molecular polariztion Polarization that is active depends on material and frequency © E.A.

Fitzgerald 8. Definition. Electric polarizability is the relative tendency of a charge distribution, like the electron cloud of an atom or molecule, to be distorted from its normal shape by an external electric field. The polarizability $${\displaystyle \alpha }$$ in isotropic media is defined as the ratio of the induced dipole moment $${\displaystyle {\boldsymbol {p}}}$$ of an atom to the electric field.

Dipole moment and dipole polarizability are fundamental properties responsible for different phenomena [].They specify intermolecular interaction [], transport coefficients [3, 4] and chemical reactivity [5, 6].In addition, they are of great importance for calculations of molecular spectra [1, 7], electron–atom/molecule scattering [8, 9] and play a crucial role in the.

Electric polarizability Definition. Electric polarizability is the relative tendency of a charge distribution, like the electron cloud of an atom or molecule, to be distorted from its normal shape by an external electric field, which is applied typically by inserting the molecule in a charged parallel-plate capacitor, but may also be caused by the presence of a nearby ion or dipole.

The available theoretical work on the electric properties of BrCl is limited to single geometry calculations of the dipole moment and polarizability.

The aim of this paper is to present reliable values for all dipole properties: dipole moment (μ), polarizability (α), first (β) and second (γ) hyperpolarizabilities.Plasmon Pole Models Versus Direct Calculation of the Frequency Integral The Extrapolar Method Polarizability with a Limited Number of Empty States Self-Energy with a Limited Number of Empty States MBPT in the PAW Framework QP Corrections to the BOs at Interfaces QP Corrections.A method (POLAR) for the calculation of the molecular polarizability is presented.

It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite) model clusters.

On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures.