Physical Chemistry 20218/21 Chemistry Departme nt of Fudan Universit
Physical ChemistryI Chapter V Polyatomic Molecular Structure 2021/8/21 Chemistry Department of Fudan University 1 Physical Chemistry
85-1 Saturated Polyatomic Molecules 85-1-1. Delocalized Molecular Orbital Molecular Orbital Theory 20218/21 Chemistry Departme nt of Fudan University
Physical ChemistryI Chapter V Polyatomic Molecular Structure 2021/8/21 Chemistry Department of Fudan University 2 §5-1. Saturated Polyatomic Molecules §5-1-1. Delocalized Molecular Orbital Molecular Orbital Theory
Hy=Ey B-O approximate Heve=ery single electronic approximate HIre o LCAO-MO Hi-ES=0 Secular equation 20218/21 Chemistry Departme nt of Fudan University
Physical ChemistryI Chapter V Polyatomic Molecular Structure 2021/8/21 Chemistry Department of Fudan University 3 H = E B-O approximate e e e H e = E single electronic approximate i i i H i = E LCAO-MO Hij − ESij = 0 Secular equation
Taking CHa as an example 20218/21 Chemistry Departme nt of Fudan University
Physical ChemistryI Chapter V Polyatomic Molecular Structure 2021/8/21 Chemistry Department of Fudan University 4 Taking CH4 as an example H H H H
Taking the four H 1s orbitals as bases E8C33C26S460a 002 Reduce to the irreducible components T=A OT2 20218/21 Chemistry Departme nt of Fudan University
Physical ChemistryI Chapter V Polyatomic Molecular Structure 2021/8/21 Chemistry Department of Fudan University 5 E 8C3 3C2 6S4 6σd 4 1 0 0 2 = A1 T2 Reduce to the irreducible components Td Taking the four H 1s orbitals as bases