Hydrogen like systems

Nucleus and one electron system

Schrödinger equation is

The radial part is independent of the angles θ and φ and the radial part of the Schrödinger
equation can be separated
In spherical polar coordinates &
The radial function satisfies the equation separate radial part

For large values of r ;

and the solution is an exponential function of the form

For bound states of hydrogen atom E<0 K(r) provides the correct
behaviour of wave function
at all distances
The value of K(r) can be found out by power series method through recursion relation

The final form of the radial wave function is

e.g.
(can be normalized)
Plots of the radial wavefunctions of hydrogen atom
Plots of the radial wavefunctions of hydrogen atom

1s orbital : 0 radial node

2s : 1 radial node

3s : 2 radial nodes

2p : 0 radial node

3p : 1 radial node

3d : 0 radial node

Total number of radial nodes

= n- -1
Radial distribution function
The function r2 Rn,l2(r), which determine the probability of finding the electron at a
distance r from the nucleus, is called the radial distribution function

Although R1s is not zero at r = 0 (nucleus),

the probability becomes zero at the nucleus

r2 Rn,l2(r)

Distance from the nucleus

 Radial functions for hydrogen like systems
3/2

5/2
3/2

3/2
3/2

7/2
 Radial function Spherical harmonics

3 3
8π 8π
Imaginary functions

x of px

y of py
 Real hydrogen like wave functions

3/2
No angular dependency
Spherically symmetric
3/2
No angular dependency

5/2

5/2
Depends on direction

5/2
Polar graph -To plot hydrogen like wave functions
5/2 5/2

- +
5/2

When φ = 0° or at XZ-plane

Similarly plot 2py

5/2

When φ = 90° or at YZ-plane

Plot of 3d orbitals

f functions ?

Even g and h functions are there !

Electron wave functions (orbitals) can be represented as mathematical functions

Square of the wave functions gives electron density

The presence or the absence of electron decides the chemical reactions

+ -
If you know the electron density at various parts of the molecules, you can predict
the reactions

Save money, manpower and no wastage of chemicals No pollution

Sit in front of the computer and predict everything!

Not only the chemical reactions, but the physical properties also
Sir,
I tried the reaction 100 times
at room temperature.
But no product!

Use chlorobenzene
instead ofone
benzene.
minute,Heat the
mixture at do
Let me 40°C. The productforwill
one calculation
absorb atthat
650 system
nm.
Computational Chemistry based on Quantum mechanical principles
Martin Karplus Michael Levitt Arieh Warshel

Nobel Prize in Chemistry

2013

For Taking Chemistry to the Cyberspace