Otro
Bonding and antibonding molecular orbitals
Autor
Blinder, S M
Resumen
Knowledge in quantum chemistry and molecular dynamics The lowest-energy bonding and antibonding molecular orbitals (MO) for a homonuclear diatomic molecule are shown, as the internuclear distance R is varied. These MOs are designated 1σg(or 1sσ) and 1σμ (or 1sσ*), respectively. The red contours designate negative values of the wavefunction. In the separated atom limit (large R), the MOs approach a pair of noninteracting 1s atomic orbitals. In the united atom limit (R=0), the 1σg and 1σμ collapse to 1s and 2pz atomic orbitals, respectively. At the equilibrium internuclear distance, when the red dot is at the minimum of the energy curve, the bonding orbital is optimally effective Componente Curricular::Educação Superior::Ciências Exatas e da Terra::Física