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The bond dissociation energy (enthalpy) [4] is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D). It is defined as the standard enthalpy change of the following fission: R—X → R + X. The BDE, denoted by Dº(R—X), is usually derived by the thermochemical equation,
A force field is the collection of parameters to describe the physical interactions between atoms or physical units (up to ~10 8) using a given energy expression. The term force field characterizes the collection of parameters for a given interatomic potential (energy function) and is often used within the computational chemistry community. [50]
The term bond-dissociation energy is similar to the related notion of bond-dissociation enthalpy (or bond enthalpy), which is sometimes used interchangeably.However, some authors make the distinction that the bond-dissociation energy (D 0) refers to the enthalpy change at 0 K, while the term bond-dissociation enthalpy is used for the enthalpy change at 298 K (unambiguously denoted DH° 298).
Bond energy and bond-dissociation energy are measures of the binding energy between the atoms in a chemical bond. It is the energy required to disassemble a molecule into its constituent atoms. This energy appears as chemical energy, such as that released in chemical explosions, the burning of chemical fuel and biological processes. Bond ...
Single-point energies (SPEs) are calculations of potential energy surfaces of a molecule for a specific arrangement of the atoms in that molecule. In conducting these calculations, bond lengths remain constant (at equilibrium values) and only the bond angle should be altered from its equilibrium value. The single-point computation for each ...
A force field is used to minimize the bond stretching energy of this ethane molecule. Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular ...
The energy E i is the ionization energy corresponding to the chosen atomic orbital and U is the energy shift of the orbital as a result of the potential of neighboring atoms. The n ± 1 | H | n = − Δ {\displaystyle \langle n\pm 1|H|n\rangle =-\Delta } elements, which are the Slater and Koster interatomic matrix elements , are the bond ...
Molecular mechanics potential energy function with continuum solvent. The basic functional form of potential energy for modeling molecular systems includes intramolecular interaction terms for interactions of atoms that are linked by covalent bonds, and intermolecular (i.e. nonbonded also termed noncovalent) terms that describe the long-range electrostatic and van der Waals forces.