{[ promptMessage ]}

Bookmark it

{[ promptMessage ]}

L_Midterm_keys - Molecular Orbitals ­part I ...

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: Molecular Orbitals ­part I Diatomic molecules: bonding proper8es Once energies (E) are known, we may determine wavefunc8ons (MO wavefunc8ons) The Born ­Oppenheimer approxima8on •  The Born ­Oppenheimer (BO) approxima8ons consists in assuming that for a broad class of molecular and solid systems, the separa8on between nuclear and ionic mo8on is approximately correct. The approxima8on rests on the fact that the nuclei (with mass Mα) are much more massive than the electrons (with mass me ) and thus in most cases they are nearly fixed with respect to electronic mo8on. Hence we can write: M. Born, R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927). The Hartree ­Fock approxima8on Approxima+on for the many ­body electronic wavefunc+on which is expressed as an an+symmetrized product of N orthonormal single par+cle orbitals, each [email protected] as a product of a spa+al orbital and a Prof. D.R. spin func+on: Hartree, Cambridge, UK, 1897 ­ 1958 Prof. V.A.Fock, St.Petersburg, Russia 1898 ­1974 ...
View Full Document

{[ snackBarMessage ]}

Ask a homework question - tutors are online