Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models

Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.

“…Future developments will undoubtedly include an increase in the number and quality of electrostatic potentials being obtained by experimental methods (14)(15)(16)(17)(18), and probably also a greater use of electric fields, whether calculated or determined experimentally, to complement electrostatic potentials in analyzing molecular reactive behavior. The electric field vector shows the direction of the electrical force felt by a charged particle at any point in space, while its magnitude is directly related to the interaction energy of the field with a point dipole at that point.…”

“…Furthermore, extensive investigations have shown that a generally reliable electrostatic potential can be obtained even with self-consistent-field (SCF) wave functions that are not near Hartree-Fock quality (1,(8)(9)(10)(11)(12)(13). V(7r) is also being determined experimentally to an increasing extent, by diffraction methods (14)(15)(16)(17), but at present the quantum chemical approach remains the more accurate and more practical one. Figure 1 shows our calculated electrostatic potential for aniline, computed from the ab initio SCF STO-6G wave function using an optimized geometry.…”

Molecular Electrostatic Potentials: An Effective Tool for the Elucidation of Biochemical Phenomena

“…Furthermore, extensive investigations have shown that a generally reliable electrostatic potential can be obtained even with self-consistent-field (SCF) wave functions that are not near Hartree-Fock quality (1,(8)(9)(10)(11)(12)(13). V(Fr) is also being determined experimentally to an increasing extent, by diffraction methods (14)(15)(16)(17), but at present the quantum chemical approach remains the more accurate and more practical one. Figure 1 shows our calculated electrostatic potential for aniline, computed from the ab initio SCF STO-6G wave function using an optimized geometry.…”

“…An important feature of the electrostatic potential is that it is a real physical property, as evidenced by the fact that it can be determined experimentally (14)(15)(16)(17)(18). It is rigorously and unambiguously defined by Eq.…”

On the Analysis of High Harmonic Generation Spectra of Atoms and Molecules Using Molecular Electrostatic Potential

“…In the past, among various approaches to express V ( x ), the soft Coulomb potential featuring the form , where a is a parameter that controls the depth of the potential well, has been frequently used particularly for atoms. , Thus far, however, no simple and general computational method has been demonstrated in the literature that provides V ( x ) for any atom or molecule. In the present contribution, we show that V ( x ) can be constructed from one-dimensional molecular electrostatic potential (MEP) − of the respective cation. We show that MEP-based simulation provides a very simple route to obtain theoretical HHG spectra not only of simple atoms but also of multielectron complex molecules.…”