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Interactions, intermolecular

It is believed that the particles interact with each other and, moreover, may be subject to external influence. Interatomic forces are represented in the form of the classical potential force (the gradient of the potential energy of the system). The interaction between atoms is described by means of van der Waals forces (intermolecular forces), mathematically expressed by the Lennard-Jones (LJ) potential [75]  [Pg.43]

Where r.j is the distance between ithandyth particles normalized by typical length o, and 8 is the potential well depth, which governs the strength of interaction. It should be noted that the second term corresponds to the attractive force, which is caused by [Pg.43]

This potential gives a reasonable representation of intermolecular interactions in noble gases, such as Ar and Kr, and systems composed of almost spherical molecules, [Pg.44]

Gough et al calculated the C-C and C-H stretch polarizability derivatives for straight chain, branched and cyclic hydrocarbons. Their interpretation of the CH-stretching intensities has been based on AIM, which they use to compute atomic populations in the presence and absence of an applied field. Interestirjgly strain is associated with a decrease in dajdrcc and an increase in da/drcH- [Pg.401]

The exact atomic electrostatic potential was calculated and compared to a multipole expansion using spherical tensors. The authors prove that the convergence of this expansion is faster than previously assumed, even for com- [Pg.401]

Dehez et al. probed the accxnacy of a novel approach for evaluating induction energies. Fully distributed polarizabihty models obtained with AIM are used to generate large grids of induction energies much more rapidly than with a finite perturbation approach. Test calculations show that this method is able to provide compact, yet optimal distributed polarizability models. [Pg.402]


Claverie P 1978 Elaboration of approximate formulas for the interactions between large molecules applications in organic chemistry Intermolecular Interactions From Diatomics to Biopolymers ed B Pullman (New York Wiley) p 69... [Pg.213]

Mirsky K 1978 The determination of the intermolecular interaction energy by empirical methods Computing in Crystaiiography ed R Schenk ef a/(Delft, The Netherlands Delft University) p 169... [Pg.217]

Tokmakoff A, Lang M J, Jordanides X J and Fleming G R 1998 The intermolecular interaction mechanisms in liquid CS2 at 295 and 165 K probed with two-dimensional Raman spectroscopy Chem. Phys. 233 231-42... [Pg.2001]

Palacin S, Lesieur P, Stefanelli I and Barraud A 1988 Structural studies of intermolecular interactions in pure and diluted films of a redox-active phthalocyanine Thin Soiid Fiims 159 83-90... [Pg.2633]

Halgren T A 1996b. Merck Molecular Force Field II MMEF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions. Journal of Computational Chemistry 17 520-552. [Pg.267]

The tests in the two previous paragraphs are often used because they are easy to perform. They are, however, limited due to their neglect of intermolecular interactions. Testing the effect of intennolecular interactions requires much more intensive simulations. These would be simulations of the bulk materials, which include many polymer strands and often periodic boundary conditions. Such a bulk system can then be simulated with molecular dynamics, Monte Carlo, or simulated annealing methods to examine the tendency to form crystalline phases. [Pg.312]

The velocity of sound in liquid thiazole was also measured, and the adiabatic compressibility was determined (302) it was concluded that intermolecular interactions result from the electrical forces, originating in the heteratoms, between the molecules. [Pg.87]

The effect of temperature in Monte Carlo simulations is primarily to modulate the strength of intermolecular interactions, since temperature enters the simulation only through the Boltzmann factor exp(-AE/kT), where AErepresents a difference in potential... [Pg.97]

Many of the unusual properties of the perfluorinated inert fluids are the result of the extremely low intermolecular interactions. This is manifested in, for example, the very low surface tensions of the perfluorinated materials (on the order of 9-19 mN jm. = dyn/cm) at 25°C which enables these Hquids to wet any surface including polytetrafluoroethene. Their refractive indexes are lower than those of any other organic Hquids, as are theh acoustic velocities. They have isothermal compressibilities almost twice as high as water. Densities range from 1.7 to 1.9 g/cm (l )-... [Pg.297]

Q are the absorbance and wavenumber, respectively, at the peak (center) of the band, p is the wavenumber, and y is the half width of the band at half height. Liquid band positions ate usually shifted slightly downward from vapor positions. Both band positions and widths of solute spectra are affected by solute—solvent interactions. Spectra of soHd-phase samples are similar to those of Hquids, but intermolecular interactions in soHds can be nonisotropic. In spectra of crystalline samples, vibrational bands tend to be sharper and may spHt in two, and new bands may also appear. If polarized infrared radiation is used, both crystalline samples and stressed amorphous samples (such as a stretched polymer film) show directional effects (28,29). [Pg.197]

Release agents function by either lessening intermolecular interactions between the two surfaces in contact or preventing such close contact. Thus, they can be low surface-tension materials based on aUphatic hydrocarbon, fluorocarbon groups, or particulate soHds. The principal categories of material used are waxes, fatty acid metal soaps, other long-chain alkyl derivatives, polymers, and fluorinated compounds. [Pg.99]

Dilute Polymer Solutions. The measurement of dilute solution viscosities of polymers is widely used for polymer characterization. Very low concentrations reduce intermolecular interactions and allow measurement of polymer—solvent interactions. These measurements ate usually made in capillary viscometers, some of which have provisions for direct dilution of the polymer solution. The key viscosity parameter for polymer characterization is the limiting viscosity number or intrinsic viscosity, [Tj]. It is calculated by extrapolation of the viscosity number (reduced viscosity) or the logarithmic viscosity number (inherent viscosity) to zero concentration. [Pg.170]

For condensed species, additional broadening mechanisms from local field inhomogeneities come into play. Short-range intermolecular interactions, including solute-solvent effects in solutions, and matrix, lattice, and phonon effects in soHds, can broaden molecular transitions significantly. [Pg.312]

Starches. Starch (qv) granules must be cooked before they wiU release their water-soluble molecules. It is common to speak of solutions of polysaccharides, but in general, they do not form tme solutions because of their molecular sizes and intermolecular interactions rather they form molecular dispersions. The general rheological properties of polysaccharides like the starch polysaccharides are described below under the discussion of polysaccharides as water-soluble gums. Starch use permeates the entire economy because it (com starch in particular) is abundantly available and inexpensive. Another key factor to its widespread use is the fact that it occurs in the form of granules. [Pg.484]


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Additive models, intermolecular interactions

Additive models, intermolecular interactions interaction potential parameters

Additives intermolecular interactions

Adsorbed molecules intermolecular interaction

Anisotropic Intermolecular Interactions in Liquid Crystals

Anisotropic intermolecular interaction

Benzene intermolecular interactions

Boiling point, normal intermolecular interaction corrections

Bonding and Intermolecular Interactions

Changes in Intermolecular Interactions

Charge distribution, intermolecular interaction

Charge distribution, intermolecular interaction calculations

Charge transfer, intermolecular interactions

Cluster molecules intermolecular interactions

Clusters, intermolecular interaction

Clusters, intermolecular interaction energy

Cobalt intermolecular interactions

Combining rule, intermolecular interaction

Contact ion pairs intermolecular interactions

Coupling of intramolecular and intermolecular interactions

Covalent bonds intermolecular interaction

Crystals, intermolecular interactions

Cyclodextrin Inclusion Complexes Mechanism of Adduct Formation and Intermolecular Interactions

Dendrimer intermolecular interaction

Density functional theory intermolecular interactions, electron

Dipolar interactions intermolecular ordering

ENGINEERING OF INTERMOLECULAR INTERACTIONS

Effect of Intermolecular Interactions

Effective fragment potential intermolecular interactions

Effects and Intermolecular Interaction

Effects of Intermolecular Interactions and Intramolecular Dynamics

Electron correlation, intermolecular interaction

Electronic structures, intermolecular interaction

Electronic structures, intermolecular interaction models

Electrostatic interactions intermolecular forces

Element properties, intermolecular interaction

Energy of intermolecular interactions

Exopolysaccharide intermolecular interactions

FMO interactions in intermolecular complexes

Ferromagnetic intermolecular interactions

Ferromagnetic intermolecular interactions crystals

Fluorescence spectroscopy intermolecular interactions

Forms, structural properties, intermolecular interaction

Generalizations for Intermolecular Interactions

Graphene intermolecular interactions

Hydrogen bond and intermolecular interactions

Insulin intermolecular interactions

Integrals Intermolecular Interactions

Interaction forces, intermolecular

Interaction intermolecular solute-solvent

Interaction lateral intermolecular

Interaction, intermolecular, between

Interaction, intermolecular, between inhibitors

Interactions asymmetric intermolecular

Interactions during chemical bonding intermolecular

Interatomic and intermolecular interactions

Interchain interactions, intermolecular

Intermolecular Dipolar Interaction in Diamagnetic and Paramagnetic Solution

Intermolecular Forces in Protein-Ligand Interactions

Intermolecular Interactions and the Hydrogen Bond

Intermolecular Interactions in Hydrocarbons

Intermolecular agostic interactions

Intermolecular and intramolecular interactions

Intermolecular aurophilic interactions

Intermolecular forces Molecular interactions)

Intermolecular forces Relatively weak interactions that occur between molecules

Intermolecular forces noncovalent interactions

Intermolecular interaction chain/ring structure, hydrogen

Intermolecular interaction chemical bonding

Intermolecular interaction contributing elements

Intermolecular interaction cooperativity origins

Intermolecular interaction electron correlation effects

Intermolecular interaction energies aromatic molecules

Intermolecular interaction energy

Intermolecular interaction energy perturbation-theory approach

Intermolecular interaction energy stabilizing components

Intermolecular interaction energy supermolecular approach

Intermolecular interaction fluoride

Intermolecular interaction force characteristic value

Intermolecular interaction forces,relative

Intermolecular interaction forces,relative strengths

Intermolecular interaction hydrogen bonding

Intermolecular interaction nonlinear optical properties

Intermolecular interaction operator

Intermolecular interaction parameters

Intermolecular interaction perturbative analysis

Intermolecular interaction potentials

Intermolecular interaction properties

Intermolecular interaction property based potential model calculations

Intermolecular interaction response features

Intermolecular interaction spin-lattice relaxation time

Intermolecular interaction strength

Intermolecular interaction surface representations

Intermolecular interactions Coulombic potential energy

Intermolecular interactions Lennard—Jones potential

Intermolecular interactions and

Intermolecular interactions and energetics

Intermolecular interactions anisotropicity

Intermolecular interactions calculation

Intermolecular interactions detergent + dispersant

Intermolecular interactions dipole moments

Intermolecular interactions dispersion

Intermolecular interactions electronic

Intermolecular interactions electrostatic

Intermolecular interactions electrostatic interaction energy

Intermolecular interactions electrostatic type

Intermolecular interactions energetics

Intermolecular interactions excluded volume

Intermolecular interactions halogens

Intermolecular interactions hard sphere model

Intermolecular interactions harnessing

Intermolecular interactions hydrogen bonds

Intermolecular interactions hydrophobic interaction

Intermolecular interactions hydrophobic type

Intermolecular interactions in organoantimony and organobismuth compounds

Intermolecular interactions instantaneous dipole moment

Intermolecular interactions interaction radius

Intermolecular interactions interstack

Intermolecular interactions manipulating molecules

Intermolecular interactions mixed crystals

Intermolecular interactions physical interpretation

Intermolecular interactions polymer blend phase separation

Intermolecular interactions recognition

Intermolecular interactions silver

Intermolecular interactions single-component molecule systems

Intermolecular interactions stacking

Intermolecular interactions steric effects

Intermolecular interactions substituent effects

Intermolecular interactions types

Intermolecular interactions van der Waals

Intermolecular interactions volume changes

Intermolecular interactions water dimer

Intermolecular interactions, chiral

Intermolecular interactions, effect

Intermolecular interactions, formation

Intermolecular interactions, liquid crystal ionic

Intermolecular interactions, miscibility, blended

Intermolecular interactions, miscibility, blended polymer thermodynamics

Intermolecular interactions, model

Intermolecular interactions, model chain solution conformations

Intermolecular interactions, quadrupole

Intermolecular interactions, quantitative

Intermolecular interactions, viii

Intermolecular interactions, xanthate structures

Intermolecular repulsive interactions

Intermolecular/intramolecular interactions

Intermolecular/intramolecular interactions spectra

Intra- and Intermolecular Interactions in Azanucleosides

Intra- and intermolecular interaction effects

Intra- and intermolecular interactions

Ionic bonding, intermolecular interaction

Manipulating intermolecular interactions

Miscible blends, intermolecular interaction

Models of intermolecular interactions

Molecular interactions intermolecular potential

Molecular recognition intermolecular interactions

Molecules Intermolecular interactions

Moments and Intermolecular Interactions

Multipole contributions intermolecular interactions

Non-Covalent Intermolecular Interactions

Non-additivity of intermolecular interactions

Nonbonding intermolecular interactions

Paramagnetic rings intermolecular interactions

Parameters Measuring Intermolecular Interactions

Particle interactions intermolecular forces

Partition functions intermolecular interaction, perturbative

Pentane intermolecular interactions

Perturbation intermolecular forces/interactions

Perturbation theory for intermolecular interactions

Perturbation theory intermolecular interactions

Perturbation theory weak intermolecular interaction calculations

Physical Properties and Intermolecular Interactions of Amines

Point charges, intermolecular interaction

Point charges, intermolecular interaction calculations

Point of Interest Intermolecular Interactions

Polarizability models intermolecular interactions, interaction

Polymer Formation by Intermolecular Interactions

Potential surface, intermolecular interaction

Probing Nonspecific Intermolecular Interactions with Noble Gas Nuclei

Property surfaces, intermolecular interaction

Property surfaces, intermolecular interaction electronic structures

Quadrupole coupling intermolecular interaction, electronic

Quantum mechanics intermolecular interaction, electronic

Relaxation times intermolecular interactions

Second order perturbation theory intermolecular interaction, electron

Soft Intermolecular Interactions

Standard Classification of Intermolecular Interactions

Studies of intermolecular interactions by relaxation times in solution

Studies of intermolecular interactions in the gas phase

Supermolecule approach to the intermolecular interactions in condensed media

Symmetry adapted perturbation theory intermolecular interactions

THEORY OF INTERMOLECULAR INTERACTIONS

The Effect of Water on Intermolecular Interactions

Three-orbital interactions stereoelectronic reasons for the preferred trajectories of intermolecular attack at a chemical bond

Uniqueness, intermolecular interactions

Water intermolecular interactions

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