Tai No, K. Description of the potential energy surface of the water dimer with an artificial neural network. Chem. Phys. Lett. 1997, 271, 152-156.K.T. No, B.H. Chang, S.Y. Kim, M.S. Jhon, and H.A. Scheraga, Description of ...
Home > List of Issues > Table Of Contents > On the description of potential energy surfaces exhibiting conical intersections: a compact representation of the energies and derivative couplings and locally diabatic bases for the HOH and OHH portions of the 11 A-21 A seam of conical intersection ...
Sciortino, F., 2005, "Potential energy landscape description of supercooled liquids and glasses," J. Stat. Mech.: Theory Exp. P05015.Potential energy landscape description of supercooled liquids and glasses. Francesco Sciortino. Journal of Statistical Mechanics: Theory and Exper...
It is shown that first two iterations suffice to describe potential elastic ..pi../sup 4/He scattering at pion energy below 70 MeV. A comparison between theory and experiment at 24 and 51 MeV indicates the significant role of the true-pion-absorption channel in describing low-energy pion-...
A set of potential energy surfaces describing all the possible pathways for the reaction O( 3P, 1D)+H 2(X 1Σ 8 +) → OH(X 2Π, A 2Σ +)+H( 2S) are calculated and studied. The energy range is between the ground state H 2O(X 1A 1) and the dissociation continuum O( 3P)+...
The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently most applied exchange correlation functionals' families have been tested with respect to post Hartree-Fock references (here Symmetry Adapted Cluster-Conf...
【题文】 For the longest time, the predominant description about renewable energy featured awkward technologies, high costs, and burdensome allowance. In the ___ of strict and far-reaching policy changes, the chances for mass adoption seemed slim. Electric vehicles (EVs) simply couldn’t go the...
The integrated elastic cross section for low-energy (E<10 eV) positrons scattered by CO2 is calculated in the fixed-nuclei approximation using a single-centre formalism. Semi-phenomenological polarisation potentials are used. The effect of different cut-off procedures is shown to be small. The cu...
Extensive systematization of theoretical and experimental nuclear densities and of optical potential strengths exctracted from heavy-ion elastic scattering data analyses at low and intermediate energies are presented.The energy-dependence of the nuclear potential is accounted for within a model based on...
This strategy is based on introducing a three‐body potential energy term that alters the pairwise interactions among M ‐type molecules when they lie at short range from the species C . In other words the species C is the center of a space domain where the pairwise interactions among the ...