Question

In building the appropriate molecular for H₂O, we require minimum seven basis sets,

18HA, 18HB, 180, 280, 2pro, 2pyo. and 2p20. This means that we would obtain corresponding secular determinant. Without constructing the secular determinants it is possible to identify the nature of the molecular orbitals using reducible and combination of irreducible representations of the orbitals. So, by using C₂v point group, to which H₂O belongs to,

(a) find the character for all seven molecular orbitals and write the reducible representation

(b) identify the combination of irreducible representation for the representation obtained in step (a).

(b) assign appropriate symmetry for the molecular orbitals

(d) Can you predict the relative energies of these molecular orbitals without doing any calculations?​

Answer 1

Answer:

building the appropriate molecular for H₂O, we require minimum seven basis sets,

18HA, 18HB, 180, 280, 2pro, 2pyo. and 2p20. This means that we would obtain corresponding secular determinant. Without constructing the secular determinants it is possible to identify the nature of the molecular orbitals using reducible and combination of irreducible representations of the orbitals. So, by using C₂v point group, to which H₂O belongs to,

(a) find the character for all seven molecular orbitals and write the reducible representation

(b) identify the combination of irreducible representation for the representation obtained in step (a).

(b) assign appropriate symmetry for the molecular orbitals

(d) Can you predict the relative energies of these molecular orbitals without doing any calculations?