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Electrostatic potential energies

One of the two energy subvarieties in an energy variety, the otho" being the inductive subvariety. Examples are internal energy, elastic energy, potential energy, electrostatics, hydrostatics, etc. [Pg.745]

The Hamiltonian. The exact form of the Hamiltonian operator, which is a collection of potential energy (electrostatic attraction and repulsion) terms and kinetic energy terms, is now standardized and need not concern us here. However, all the programs require the Cartesian coordinates (locations in three-dimensional space) of all the atoms and a connectivity matrix that specifies which atoms are bonded and how (single, double, triple, H-bond, and so on). In modern programs, the user draws or constructs the molecule on the computer screen, and the program automatically constructs the atomic-coordinate and connectivity matrices. [Pg.171]

Fig. 10. Differences in potential energy components for the blocked alanine model (for bond length, bond angle, dihedral angle, van der Waals, and electrostatic terms, shown top to bottom) before and after the residual corrections in LIN trajectories at timesteps of 2 fs (yellow), 5 fs (red), and 10 fs (blue). Fig. 10. Differences in potential energy components for the blocked alanine model (for bond length, bond angle, dihedral angle, van der Waals, and electrostatic terms, shown top to bottom) before and after the residual corrections in LIN trajectories at timesteps of 2 fs (yellow), 5 fs (red), and 10 fs (blue).
The classical electrostatic potential for q point charges is the potential energy at a position R (equation 18). [Pg.53]

Adsorption Forces. Coulomb s law allows calculations of the electrostatic potential resulting from a charge distribution, and of the potential energy of interaction between different charge distributions. Various elaborate computations are possible to calculate the potential energy of interaction between point charges, distributed charges, etc. See reference 2 for a detailed introduction. [Pg.269]

Electrostatic Repulsive Forces. As the distance between two approaching particles decreases, their electrical double layers begin to overlap. As a first approximation, the potential energy of the two overlapping double layers is additive, which is a repulsive term since the process increases total energy. Electrostatic repulsion can also be considered as an osmotic force, due to the compression of ions between particles and the tendency of water to flow in to counteract the increased ion concentration. [Pg.148]

To go from experimental observations of solvent effects to an understanding of them requires a conceptual basis that, in one approach, is provided by physical models such as theories of molecular structure or of the liquid state. As a very simple example consider the electrostatic potential energy of a system consisting of two ions of charges Za and Zb in a medium of dielectric constant e. [Pg.387]

In a solution of a solute in a solvent there can exist noncovalent intermolecular interactions of solvent-solvent, solvent-solute, and solute—solute pairs. The noncovalent attractive forces are of three types, namely, electrostatic, induction, and dispersion forces. We speak of forces, but physical theories make use of intermolecular energies. Let V(r) be the potential energy of interaction of two particles and F(r) be the force of interaction, where r is the interparticle distance of separation. Then these quantities are related by... [Pg.391]

Some force fields make special provision for the mutual electrostatic potential energy of pairs of atoms that have different electronegativities. If atom A has a formal charge of i2a and atom B (distant J ab from Qa) has a formal charge of (2b, then their mutual potential energy is... [Pg.43]

The spheres represent (roughly) the 2p atomic orbitals on C and N, and half an electron resides in each sphere. The mutual potential energy of this charge distribution can be easily calculated from elementary electrostatics. For small distances, a polynomial fit was used instead. [Pg.138]


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See also in sourсe #XX -- [ Pg.126 ]

See also in sourсe #XX -- [ Pg.4 ]

See also in sourсe #XX -- [ Pg.9 ]




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