Electrostatic potential surfaces scaling

Atomic charges on the guest molecules were obtained from first principles Hartree-Fock calculations, fitting the electrostatic potential surface (EPS), then scaled up or down in order to reproduce the experimental dipole moments. Table 2 gives partial charges of typical molecules considered in our work. 

There are two ways to scale these plots. Some electrostatic potential surface presentations take the direct results of the calculation and use as the maxima the maximum values for plus and minus electrostatic potential in the molecule. This appears to be the most common approach in introductory texts. In this approach, we could end up with a range such as +57.29 kcal/mol to -36.43... 

Figure 14-1. Left Relative errors (RELE) in the force as a function of radial distance from the center of the active dynamical region for the VEP-RVM charge-scaling method [80] for the solvated hammerhead ribozyme at different discretization levels [151] of die co surface. Right The projected total electrostatic potential due to the fully solvated hammerhead ribozyme projected onto die YEP surface [80]...

Figure 3.1 The RMSD of the molecular electrostatic potential due to the multipoles of a water molecule as a function of the distance from the molecular van der Waals surface. The distance from the surface is given as the factor scaling the van der Waals radii. The RMSD is in a.u. Results from Ref. [6].

The rate of charging scales with the capacitance of the surface. There is a feedback in the circuit, because as the spacecraft s electrostatic potential increases, the flux and energy of the incident and outgoing charged particles will be altered. The surface of the spacecraft will reach a steady state electrostatic potential, when the net current equals zero. ... 

FIGURE 10.11 Electrostatic potential energy surfaces for benzene plotted at 25 (a) and 50 kcal moT full scale (b), respectively. 

In these expressions, me, Vc, Fd, F, X, a, H, t, 17, p, R, DLVO force, the hydrodynamic force, the scaled distance, the linear radius of the cells, the dimensionless closest half surface-to-surface distance between two cells, the scaled half separation distance between two cells, the time, the viscosity of liquid phase, the hydrodynamic retardation factor, the density of the cells, the gas constant, the scaled DLVO potential, the scaled van der Waals potential, and the Hamaker constant of the system, and i, , and I are dummy variables. Note that the fourth and fifth integral terms on the right-hand side of (25.141) represent, respectively, the contribution to the electrostatic repulsion force when the fixed positive and negative charge in the membrane phase of a cell appears. Equation (25.135) can be rewritten to become... 

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