Statements (51)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
scientific theory
|
| gptkbp:appliesTo |
solids
atomic systems clusters molecular systems |
| gptkbp:can_be_computed_by |
semi-empirical methods
ab initio methods empirical force fields |
| gptkbp:describes |
energy of a system as a function of nuclear coordinates
|
| gptkbp:dimensions |
3N-5 for linear molecules (N = number of atoms)
3N-6 for nonlinear molecules (N = number of atoms) |
| gptkbp:enables |
study of molecular structure
calculation of activation energy identification of intermediates identification of products prediction of reaction mechanisms study of catalysis study of chemical reactions study of conformational changes study of energy transfer study of excited states study of ground state properties study of isomerization study of kinetics study of molecular collisions study of nonadiabatic transitions study of photochemical processes study of reaction rates study of spectroscopy study of thermodynamics study of tunneling effects study of vibrational modes |
| gptkbp:field |
chemistry
physics |
| gptkbp:hasFeature |
global minimum
energy barriers local minima saddle points |
| https://www.w3.org/2000/01/rdf-schema#label |
Potential Energy Surface
|
| gptkbp:relatedTo |
gptkb:Born-Oppenheimer_approximation
transition state theory saddle point minimum energy path reaction coordinate |
| gptkbp:used_in |
quantum chemistry
molecular dynamics reaction dynamics |
| gptkbp:visualizes |
multidimensional surface
|
| gptkbp:bfsParent |
gptkb:Transition_State
gptkb:Molecular_Vibrations |
| gptkbp:bfsLayer |
6
|