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).
13 Molecular Orbital Theory – BH 3 B H H H z y x The BH 3 molecule exists in the gas phase, but dimerizes to B 2H6 (which we will look at a bit later) 2 BH 3 B2H6 The BH 3 molecule is trigonal planar and we will make the C 3 principal axis of symmetry the z …
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