Electronic potential energy

Fig. 5. Energetics of the electron-lithium ion recombination reaction as a function of the reaction coordinate f. The circles denote the electron energy (potential and kinetic), the squares, the ion-solvent interaction energy and the triangles, the solvent reorganization energy.

APS Appearance potential spectroscopy (see AES) Intensity of emitted x-ray or Auger electrons is measured as a function of incident electron energy Surface composition... 

Determination of the paiameters entering the model Hamiltonian for handling the R-T effect (quadratic force constant for the mean potential and the Renner paiameters) was carried out by fitting special forms of the functions [Eqs. (75) and (77)], as described above, and using not more than 10 electronic energies for each of the X H component states, computed at cis- and toans-planai geometries. This procedure led to the above mentioned six parameters... 

We follow Thompson and Mead [13] to discuss the behavior of the electronic Hamiltonian, potential energy, and derivative coupling between adiabatic states in the vicinity of the D31, conical intersection. Let A be an operator that transforms only the nuclear coordinates, and A be one that acts on the electronic degrees of freedom alone. Clearly, the electronic Hamiltonian satisfies... 

Generating the potential energy surface (PCS) using this equation requires solutions for many configurations ofnnclei. In molecular mechanics, the electronic energy is not evaluated explicitly. 

The quaniity, (R). the sum of the electronic energy computed 111 a wave funciion calculation and the nuclear-nuclear coulomb interaciion .(R.R), constitutes a potential energy surface having 15X independent variables (the coordinates R j. The independent variables are the coordinates of the nuclei but having made the Born-Oppenheimer approximation, we can think of them as the coordinates of the atoms in a molecule. 

How is electronic potential energy computed Electrons, which are more than three orders of magnitude lighter than nuclei, are too small for classical mechanics calculations. Electronic energy must... 

This last equation is the nuclear Schrodinger equation describing the motion of nuclei. The electronic energy computed from solving the electronic Schrodinger equation (3) on page 163 plus the nuclear-nuclear interactions Vjjjj(R,R) provide a potential for nuclear motion, a Potential Energy Surface (PES). 

The potential energy of vibration is a function of the coordinates, xj,. .., z hence it is a function of the mass-weighted coordinates, qj,. .., q3N. For a molecule, the vibrational potential energy, U, is given by the sum of the electronic energy and the nuclear repulsion energy ... 

Electron energy. The potential difference through which electrons are accelerated before they are used to bring about electron ionization. The term ionizing voltage is sometimes used in place of electron energy. 

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