LCAO : - Linear Combination of Atomic

Orbital
 GOVERNMENT ENGINEERING COLLEGE
BILASPUR(CG.)

BRANCH : MINING ENGINEERING

Presented by : - RAKESH PATEL

Guided by : - Pro. Naveen Varma
 What is LCAO ?
 A linear combination of atomic orbitals (LCAO) is a quantum superposition
of atomic orbitals and a technique for calculating molecular orbitals in quantum
chemistry.
• According to this principle :– Atomic orbitals = Wave function Ψ( sai )
• Electrons are considered as particle.
According to this theorem atomic orbital having compariable (almost same)
lenearly get combine to give molecule orbitals.
According to LCAO principle atomic orbitals are two types overlap.
1. Constructive Overlapping.
2. Distructive Overlapping.
 Constuctive /Addition Overlapping : -
 Atomic orbitals get added
(same phase) to give
molecular orbitals.
 Suppose there is a two
atom A & B ,so their
atomic orbitals &

= +
 Properties Of Constuctive Overlapping : -

 Due to the constructive overlapping, BMO type form.

 The energy of BMO is always less than the participating atomic
orbitals.
 Electron in bonding molecular orbital less in between bonding
nuclei.
 They are represented by π , σ and δ etc.
 Distructive /Subtractive Overlapping : -

 It is formed by subtractive overlap (opposite

phase) of wave function of atomic orbitals.
 Wave functions of atomic orbitals are
subtracted.
Suppose there is a two atom A &
B ,so their atomic orbitals & .
= -
Properties Of Distructive Overlapping : -

 Electron density is located far away from the two nuclei which
creates a nodal plane between the nuclei.
 The energy of ABMO is higher than that of parent atomic orbitals.
 Destabilizes the molecule..
 ABMO is formed by the distructive interference of electrons wave.
 They are represented by , σ* and δ* etc.