Molecular Orbital (MO) Diagram of Polyatomic molecules Beryllium dihydride (BeH2) and Water (H2O)

In polyatomic molecules we can have more than two atoms combining, e.g. in case of beryllium hydride there are 3 atoms overlapping simultaneously. So in this case one atom can be considered as central atom. And the remaining atoms as peripheral atoms. In polyatomic molecule we can consider one atom as central atom and others as peripheral atoms. The orbitals of peripheral atoms combine to form group orbitals. And finally these group orbitals combine with orbitals of central atom to form molecular orbitals. The correct combinations can be obtained by considering matching algebraic signs of the orbitals of central atom and peripheral atoms. Such combinations are known as symmetry adapted linear combinations (SALCs).

1:30 MO diagram of Beryllium dihyride (BeH2)
7:10 MO diagram of Water (H2O)

The electronic configuration of beryllium and hydrogen atoms are In Beryllium dihydride molecule, beryllium is taken as central atom and the two hydrogen atoms as peripheral atoms. So first two atomic orbitals from each hydrogen atoms will combine to form group orbitals. On the basis of LCAO method, two 1s orbitals of two peripheral hydrogen atoms combine to form two group orbitals, If sign of 1s orbitals of two hydrogen atoms are same, then addition takes place and if the sign of 1s orbitals are different then substation takes place. This means there will formation of 2 group orbitals one by addition and one by subtraction. These orbitals are presented by (psi 1) and (psi 2). And the shape of two group orbitals are shown here in the image.


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