Hartree Energy of Boron Fluoride
Hartree Energy
The Hartree energy (denoted as Eh) is a physical constant used in atomic physics, particularly in the context of the Hartree-Fock method of approximating the energies and wave functions of multi-electron atoms and molecules. Named after physicist Douglas Hartree, it is a natural unit of energy, equivalent to 2 Rydberg units, and is used to simplify the mathematical expressions of the Schrödinger equation.
Boron Fluoride
Boron fluoride is a binary compound of boron and fluorine with the formula BF3. It is a colorless gas with a pungent odor, and is one of the strongest Lewis acids. It is used in various industrial applications, including as a catalyst in organic synthesis and in the production of high-purity boron.
Hartree Energy of Boron Fluoride
The Hartree energy of boron fluoride can be calculated using the Hartree-Fock method. This method is an approximation for the determination of the wave function and the energy of a quantum many-body system. It is named after physicists Douglas Hartree and Vladimir Fock.
The Hartree-Fock method for boron fluoride involves the calculation of the self-consistent field (SCF) energy. The SCF method is a mathematical procedure in quantum chemistry where the Hartree-Fock equations are solved iteratively until self-consistency is achieved.
The Hartree energy of boron fluoride is thus the energy of the molecule calculated using the Hartree-Fock method, expressed in units of Hartree energy. It is a measure of the total energy of the system, including the kinetic energy of the electrons, the potential energy of the electron-nuclear attraction, and the potential energy of the electron-electron repulsion.
