Modern methods to compute them include Coupled cluster methods and Moller- Plasset perturbation theory, which includes correlation functions. John Pople's work on them used pr
Modern methods to compute them include Coupled cluster methods and Moller- Plasset perturbation theory, which includes correlation functions. John Pople's work on them used primitive Gaussians as basis sets, and they are the eigenfunctions of the Fock operator in Hartree-Fock theory. Easily derived via the LCAO method, these entities are the solutions of the Schrodinger equation for a multi-body electronic Hamiltonian. They can be used to explain why dihydrogen can exist but dihelium cannot, and they come in bonding and antibonding varieties. FTP, name these regions of space around a molecule where electrons hang out.
Modern methods to compute them include Coupled cluster methods and Moller- Plasset perturbation theory, which includes correlation functions.
{Molecular orbital}s (prompt on partial)