Transcription of Polyatomic Molecular Orbital Theory
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Polyatomic Molecular Orbital Theory
1 Polyatomic Molecular Orbital TheoryTransformational properties of atomic orbitalsAtomic orbitalTransforms assx2+y2+z2pxxpyypzzdz2z2, 2z2-x2-y2dx2-y2x2-y2dxyxydxzxzdyzyzSpy When bonds are formed, atomic orbitals combine according to their symmetry. Symmetry properties and degeneracy of orbitals and bonds can be learned from corresponding character tables by their inspection holding in mind the following transformational properties:dz22 Examples of atomic orbitals symmetry analysisC2vA1zx2, y2, z2A2 RzxyB1x, RyxzB2y, RxyzAtomic orbitalMulliken labelsC2vD3hD4hTdOhspxpypzdz2dx2-y2dxydx zdyzD3hA1 x2+y2, z2A2 RzE (x,y)(x2-y2, xy)A1 A2 zE (Rx,Ry)(xz, yz)TdA1x2+y2+z2A2E(2z2-x2-y2, x2-y2)T1(Rx,Ry,Rz)T2(x,y,z)(xz, yz, xy)OhA1gx2+y2+z2Eg(2z2-x2-y2, x2-y2)T1g(Rx,Ry,Rz)T2g(xz, yz, xy)T1u(x,y,z)..D4hA1gx2+y2, z2B1gx2-y2B2gxyEg(Rx,Ry)(xz, yz)A2uzEu(x, y)b2b1a1a1a1a1a2b1b2a1'e'e'a2"a1'e'e'e"e "a1geueua2ua1gb1gb2gegega1t2t2t2eet2t2t2 a1gt1ut1ut1uegegt2gt2gt2gMO diagram of homonuclear diatomic molecules Filling the resulting MO s of homonuclear diatomic molecules with electrons leads to the following results:Bond order = (#Bonding e s - #Antibonding e s)AB1 g2 u1s1s2s2s2p2p3 g4 u1 u5 g2 g6 uAB# of e sBond order # sBond energy, levels in N2molecule Photoelectron spectroscopy of simple molecules is an invaluable source of the information about their electronic structure.
• Photoelectron spectroscopy of simple molecules is an invaluable source of the information about their electronic structure. • The He-I photoelectron spectrum of gaseous N 2 below proves that there is the σ-π level ... Molecular Orbital Theory – D3h Character Table
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