L_Midterm_keys

L_Midterm_keys - Molecular Orbitals ­part I ...

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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 wri@en 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 ...
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This note was uploaded on 04/04/2011 for the course CHE 110B taught by Professor Galli during the Winter '11 term at UC Davis.

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