Intermolecular Potential Energy Functions for Simple Molecules

Automatic Generation of Intermolecular Potential Energy Surfaces.

A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component of the potential is obtained from a rigorous asymptotic expansion with...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Determination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program

In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B...

Analytic Potential Energy Functions for Aluminum Clusters

Ahren W. Jasper,† Przemysław Staszewski,‡,§ Graz3 yna Staszewska,‡,| Nathan E. Schultz,† and Donald G. Truhlar*,† Department of Chemistry and Supercomputing Institute, UniVersity of Minnesota, Minneapolis, Minnesota 55455-0431, Department of Theoretical Foundations of Biomedical Sciences and Medical Informatics, Ludwik Rydygier Medical UniVersity, ul. Jagiellońska 13, 85-067 Bydgoszcz, Poland, ...

Potential energy functions for protein design.

Different potential energy functions have predominated in protein dynamics simulations, protein design calculations, and protein structure prediction. Clearly, the same physics applies in all three cases. The differences in potential energy functions reflect differences in how the calculations are performed. With improvements in computer power and algorithms, the same potential energy function ...