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Lectures 16-17 Molecular Orbital Theory 1) Molecular Orbitals of AH x

Lectures 16-17 Molecular Orbital Theory 1) Molecular Orbitals of AH x. x = 1, HF (C v ) In the 1 st approximation: y bond = a y 2pz + b y 1s ( 3 s ) y antibond = b y 2pz - a y 1s ( 4 s ) 1 s 2 2 s 2 3 s 2 p 4. e 1. a 1. a 1. a 1. a 1. 2) Molecular Orbitals of BeH 2. s u +.

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Lectures 16-17 Molecular Orbital Theory 1) Molecular Orbitals of AH x

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  1. Lectures 16-17 Molecular Orbital Theory 1) Molecular Orbitals of AHx • x = 1, HF (Cv) In the 1st approximation: ybond = ay2pz + by1s (3s) yantibond = by2pz - ay1s (4s) 1s22s23s2p4 e1 a1 a1 a1 a1

  2. 2) Molecular Orbitals of BeH2 su+ • BeH2 (Dh) 1sg22sg23su2 pu su+ sg+ sg+

  3. 3) Molecular Orbitals of H2O • H2O (C2v) 1a122a121b223a121b12 b2 a1

  4. 4) MO theory and molecular geometry (Walsh diagrams) • Correlate changes in energy of MO’s between species ABx of high and lower symmetry, such as BeH2 and H2O. BeH22sg23su2 linear BH2 2a121b223a11 , 131o CH2 2a121b223a12 , 102o NH2 2a121b223a121b11 , 103o OH2 2a121b223a121b12 , 105o FH2+ 2a121b223a121b12 , 113o

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