electrostatic calculationspolarizable atomsA practical method of dipole moment calculation of molecule with charged atoms is presented. The method is a combination of the classical bond moments additivity method and of electrostatic calculations taking into account interactions between charges and polarizable ...
A. (1999), Calculation of dipole moment functions with density functional theory: application to vibrational band intensities, Mol. Phys., 96 (7), 1125-1138.Kjaergaard, H. G. , Bezar, K. J. and Brooking, K. A. 1999 Calculation of dipole moment functions with density functional theory:...
Related to Dipole moments:Molecular dipole moment dipole moment n. 1.The product of either charge in an electric dipole with the distance separating them. 2.The product of the strength of either pole in a magnetic dipole with the distance separating them. ...
Transition dipole moment calculaton in CsPbI3. There are four steps, the first step is "SCF" calculation, the second is "NONSCF" calculation, the third is "DOS" calculation, and the fourth step is to process the data with TDM.x tool. ...
Calculation of dipole moment of fractal asphaltene cluster. J. Dispersion Sci. Technol. 32, 1502-1508.Likhatsky, V.V. Balabin, R.M. Syunyaev, R.Z. "Calculation of Dipole Moment of Fractal Asphaltene Cluster" J. Dispersion Sci. Technol. 32, 1502-1508, 2011. 19...
CALCULATION OF TRANSITION DIPOLE MOMENTS Gilberte CHAMBAUD and Bernard LEVY , Laboratoire de Chimie Quantique de VE.N.S.J.F. (ERA 470) 1 rue Maurice Arnoux , 92120 MONTROUGE - FRANCE -The transition dipole moments calculated by the usual techniques of Quantum Chemistry ( LCAO-SCF-CI calculat...
Polarization involves the small displacement of charge (either of electrons or of ions) or of molecules that carry a dipole moment when an electric field is applied to the material. From: Nanomaterials, Nanotechnologies and Design, 2009 About this pageAdd to MendeleySet alert On this page Definit...
Question 3: Define dipole moment in short. Answer: The dipole moment μ is the calculation of the net molecular polarity at either end of the molecular dipole. It is the magnitude of the charge Q times the distance d between the charges. Dipolar moments show the division of charges in a...
iterative dipole moment(IDMDielectrophoresis (DEP) is one of the most popular techniques for bio-particle manipulation in microfluidic systems. Traditional calculation of dielectrophoretic forces of single particle based on the approximation of equivalent dipole moment (EDM) cannot be directly applied on ...
2. 2. In dilute liquid-crystalline solutions, the polypeptide molecules behaved as if independent molecular clusters having a dipole moment some 730 times ... E Iizuka - BBA - Protein Structure 被引量: 30发表: 1971年 Effect of dipole moment on carrier transport in liquid crystalline phase We...