Molecular "core” field, effect

Ca,< ) iDy Dy and Tr, numerous aims of these investigations were hyperfine structure interaction constants, nuclear moments, effects of configuration interaction and core polarization in the electron shell of atoms, molecular data like effective spin rotation constants, etc. The combination of experimental data and advanced theoretical procedures, like relativistic self-consistent field calculations, provided many fruitful results regarding the reliability of electronic wave functions of atoms. 

In their pioneering approach, Rabe etal. developed a prototype single molecule chemical-field-effect transistor (CFET) based on self-assembly of a molecular dyad (Figure 20a) which consists of an electron rich hexa-/7m-hexabenzocoronene (HBC) core covalently linked to six electron deficient anthraquinone (AQ) subunits. Figure 20(b) displays an STM image of monolayer... 

ACES II Anharmonic Molecular Force Fields Bench-mark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Heats of Formation Hybrid Methods Hydrogen Bonding 1 M0ller-Plesset Perturbation Theory NMR Data Correlation with Chemical Structure Photochemistry Proton Affinities r 2 Dependent Wave-functions Rates of Chemical Reactions Reaction Path Following Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms Spectroscopy Computational... 

The concentration of salt in physiological systems is on the order of 150 mM, which corresponds to approximately 350 water molecules for each cation-anion pair. Eor this reason, investigations of salt effects in biological systems using detailed atomic models and molecular dynamic simulations become rapidly prohibitive, and mean-field treatments based on continuum electrostatics are advantageous. Such approximations, which were pioneered by Debye and Huckel [11], are valid at moderately low ionic concentration when core-core interactions between the mobile ions can be neglected. Briefly, the spatial density throughout the solvent is assumed to depend only on the local electrostatic poten-... 

---