CH107 : ASSIGNMENT 5

In week 5 we started with an introduction to Valence Bond Theory.Its limitations and how
molecular orbital theory overcomes it.We wrote hamiltonian for for H atom ,H2+ and for H2 .In
that hamiltonian for H2 was little complicated.So we learned about Born Oppenheimer
Approximation in that we took nuclei stationary with respect to electron.Then we wrote wave
function for H2 in that by taking linear combinations of psi1 and psi2 we are introduced to Heitler
and London wave function then we solved schrodinger equation for it in that we had 2
unknowns c1 and c2.While solving we introduced about overlap integral ‘S’.Then we saw its
variation with internuclear distance R using elliptical coordinates.By left multiplication with psi1
and psi2 we got 2 linear equations with c1 and c2.To get finite non zero solution we got
condition by making determinant zero.In that we introduced to coulomb integral and exchange
integral.Then we learned about singlet and triplet state and also saw curves of electronic
energies of H2.Then we saw the table explaining the improvement of ground state energy with
inclusion of contributions.Then we revised VSEPR theory in Molecular shapes and hybrid
orbitals.In that linear combination of atomic orbitals and the contribution of particular AO in that
hybrid orbital.Then we learned SP overlapping with wave functions by linear combinations.Then
the contour of SP orbital and diagram representing section of orbitals.Then we learned about
trigonal geometry mixing of one S and 2 P orbitals.In that we wrote linear combinations of wave
functions and found value of 9 coefficients by condition of normalization and symmetry
observation in 3 wave functions for 3 orbitals.