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A potential energy surface (PES) or energy landscape describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy ...
In simplest terms, a potential energy surface or PES is a mathematical or graphical representation of the relation between energy of a molecule and its geometry. The methods for describing the potential energy are broken down into a classical mechanics interpretation (molecular mechanics) and a quantum mechanical interpretation.
Heat capacity, c p: 132.42 J/(mol K) –262 °C to –3 °C Gas properties Std enthalpy change of formation, Δ f H o gas –124.7 kJ/mol Standard molar entropy, S o gas: 310.23 J/(mol K) Enthalpy of combustion, Δ c H o –2877.5 kJ/mol Heat capacity, c p: 98.49 J/(mol K) at 25 °C n-butane van der Waals' constants [3] a = 1466.2 L 2 kPa/mol 2 ...
These six conformations can be represented in a relative energy diagram. Butane molecule represented on a staggered and eclipsed Newman projection down a carbon-carbon bond Butane molecule and all of its possible Newman conformations represented on a relative energy diagram. The diagram takes staggered and eclipsed conformations, as well as ...
A thermodynamic potential (or more accurately, a thermodynamic potential energy) [1] [2] is a scalar quantity used to represent the thermodynamic state of a system. Just as in mechanics , where potential energy is defined as capacity to do work, similarly different potentials have different meanings.
Conformations form when butane rotates about one of its single covalent bond. Torsional/dihedral angle is shown on x-axis. Conformations (according to IUPAC): A: antiperiplanar, anti or trans B: synclinal or gauche C: anticlinal or eclipsed D: synperiplanar or cis Valleys of the pink graph are conformations lowest in energy (shown as A & B).
In this type of plot (Figure 1), each axis represents a unique reaction coordinate, the corners represent local minima along the potential surface such as reactants, products or intermediates and the energy axis projects vertically out of the page. Changing a single reaction parameter can change the height of one or more of the corners of the plot.
Another class of machine-learned interatomic potential is the Gaussian approximation potential (GAP), [87] [88] [89] which combines compact descriptors of local atomic environments [90] with Gaussian process regression [91] to machine learn the potential energy surface of a given system.