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Molecular charge

Stone A J 1981 Distributed multipole analysis or how to describe a molecular charge distribution Chem. Phys. Lett. 83 233... [Pg.216]

Stone A J 1981. Distributed Multipole Analysis, or How to Describe a Molecular Charge Distribution. Chemical Physics Letters 83 233-239. [Pg.269]

To use HyperChem for calculations, you specify the total molecular charge and spin multiplicity (see Charge, Spin, and Excited State on page 119). The calculation selects the appropriate many-electron wave function with the correct number of alpha or beta electrons. You don t need to specify the spin function of each orbital. [Pg.36]

The CNDO/INDO, MINDO/3, Z3NDO/1, and ZINDO/S methods might be expected to imply an even simpler equation for the electron density than the above. For example, a rigorous complete neglect of CNDO approximation, suggests that equations (87) and (88) should be replaced by expressions with a sum only over diagonal elements of the density matrix. This would represent a molecular charge density that is the exact sum of atomic densities. Alter-... [Pg.242]

Gaussian also predicts dipole moments and higher multipole moments (through hexadecapole). The dipole moment is the first derivative of the energy with respect to an applied electric field. It is a measure of the asymmetry in the molecular charge distribution, and is given as a vector in three dimensions. For Hartree-Fock calculations, this is equivalent to the expectation value of X, Y, and Z, which are the quantities reported in the output. [Pg.20]

Electrostatic Potential Maps and Molecular Charge Distributions... [Pg.29]

The potential from the surface charge is given by the molecular charge distribution (eq. (16.44)), but also enters the Hamiltonian and thus influences the molecular wave function. The procedure is therefore iterative. [Pg.395]

The charge distribution of neutral polar molecules is characterized by a dipole moment which is defined classically by jx = E, , , where the molecular charge distribution is defined in terms of the residual charges (qt) at the position r,. The observed molecular dipole moment provides useful information about the charge distribution of the ground state and its ionic character. [Pg.22]

Analytical ultracentrifugation (AUC) Molecular weight M, molecular weight distribution, g(M) vs. M, polydispersity, sedimentation coefficient, s, and distribution, g(s) vs. s solution conformation and flexibility. Interaction complex formation phenomena. Molecular charge No columns or membranes required [2]... [Pg.213]

Naegele JR, Ghijsen J (1985) Localization and Hybridization of 5f States in the Metallic and Ionic Bond as Investigated by Photoelectron Spectroscopy. 59160 197-262 Nag K, Bose SN (1985) Chemistry of Tetra-and Pentavalent Chromium. 63 153-197 Naletvajski RE (1993) The Hardness Based Molecular Charge Sensitivities and Their Use in the Theory of Chemical Reactivity. 80 115-186 Natan MJ, see Hoffman BM (1991) 75 85-108 Neilands JB, see Liu A (1984) 58 97-106 Neilands JB, see Chimiak A (1984) 58 89-96... [Pg.252]

Palm, K., Luthman, K., Ros, J., Grasjo, J., Artursson, P. Effect of molecular charge on intestinal epithelial drug transport pH-dependent transport of cationic drugs. J. Pharmacol. Exp. Ther. 1999, 293, 435-443. [Pg.45]

Chemical Concepts Required to Understand the Significance of Lipophilicity 12.1.1.1 Molecular Charges and Dipoles... [Pg.315]

Equation (5) is of more academic than practical use, but demonstrates the critical role that the introduction of a molecular charge has on the lipophilicity of drugs and drug candidates, which often bear an ionization center and may thus be partially or completely ionized at physiological pH. [Pg.324]

Geerhngs, P., De Proft, F., Martin, J. M. L., 1996, Density Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties , in Recent Developments and Applications of Modem Density Functional, Seminario, J. M. (ed.), Elsevier, Amsterdam. [Pg.288]

Qa and Qc are the charges obtained from the multipolar expansion of the interacting A and C molecular charge distributions, NyAL and NyAL being their respective number of valence electrons. Wa and Wc are the A and C atoms effective van der Waals radii. Kac is a proportionality factor tabulated upon the atomic numbers of the A and C atoms, a is a constant fixed to 12.35. The same treatment is applied to the others terms of the repulsion energy. [Pg.156]

Vigne-Maeder F, Claverie P (1988) The exact multicenter multipolar part of a molecular charge distribution and its simplified representations. J Chem Phys 88 4934... [Pg.170]


See other pages where Molecular charge is mentioned: [Pg.170]    [Pg.463]    [Pg.36]    [Pg.208]    [Pg.209]    [Pg.213]    [Pg.635]    [Pg.314]    [Pg.178]    [Pg.29]    [Pg.29]    [Pg.67]    [Pg.220]    [Pg.215]    [Pg.457]    [Pg.214]    [Pg.226]    [Pg.77]    [Pg.6]    [Pg.34]    [Pg.316]    [Pg.34]    [Pg.51]    [Pg.193]    [Pg.540]    [Pg.267]    [Pg.231]   
See also in sourсe #XX -- [ Pg.174 ]




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