Related Experiment Video
Updated: Jul 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces
1Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia. collins@rsc.anu.edu.au
Abstract:
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has previously been presented. Here it is shown that this approach provides a feasible, systematic method for constructing a global molecular potential energy surface (PES) for reactions of a moderate-sized molecule from the corresponding surfaces for small molecular fragments. The method is demonstrated by construction of PESs for the reactions of a hydrogen atom with propane and n-pentane.
More Related Videos
Related Concept Videos
Molecular Orbital Theory I
Predicting Molecular Geometry
Hückel's Rule Diagram of π MOs: Frost Circle
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
Molecular Models
Thermodynamic Potentials
Molecular Geometry and Dipole Moments

