The Roothan equations are an alternative to the most common method of describing these entities using a non-orthonormal basis. They are eigenvalues of the Fock operator in the Hartree-Fock method for determining them. A way of mathematically describing these entities is by linearly combining their substituent atomic parts in the LCAO method, and they are often visualized b
The Roothan equations are an alternative to the most common method of describing these entities using a non-orthonormal basis. They are eigenvalues of the Fock operator in the Hartree-Fock method for determining them. A way of mathematically describing these entities is by linearly combining their substituent atomic parts in the LCAO method, and they are often visualized by van der Waals surfaces. Coming in bonding and anti-bonding forms, for 10 points, identify these constructs specifying regions of electron density in combinations of atoms, the namesakes of the primary alternative to VSEPR (VES-per) theory.
The Roothan equations are an alternative to the most common method of describing these entities using a non-orthonormal basis.
{molecular orbital} theory [accept {atomic orbitals} before “{Fock}”; prompt on {MO} or orbitals]