Useful Formulae

Quantum Mechanics
= /

de Broglies formula:
Schrdingers equation:

() = ()

Particle-in-a-1D-box:

() =

2 2
+ ()
2 2
2 2
82

Uncertainty Principle: /2 and /2

Rotational Spectroscopy

Rotational energy levels are specified according to the following equations:

= 2( + 1) 4( + 1)3

8 2
= (4 + 6)
=

= ( + 1) 2 ( + 1)2

3
32 4 2 2

The population of states is given by the Boltzmann Distribution Law:

For a diatomic molecule, the population of the rotational energy level J with respect to the
ground state is given by:
(+1)

= (2 + 1)
0

The most populous rotational energy level for a diatomic molecule is given by:
( 0 )
=0

Vibrational Spectroscopy

2 2

The vibrational frequency is given by the following equations:

43

The vibrational energy level for an anharmonic oscillator is given by the following formula:
1
1 2
= +
+

2
2

The rovibrational energy for an anharmonic oscillator taking into account centrifugal distortion
and Coriolis effects is given by:
1 2
1
1
(, ) = + ( + 1) 2 ( + 1)2 + +
+

2
2
2
Electronic Spectroscopy
= ( + 1)

= ( + 1)

The electronic energy level of the hydrogen atom is given by:

= ( + 1)

2
The rovibrational-electronic energy level of a diatomic molecule is given by:
=

1
1 2
(, ) = + +
+
+ ( + 1)
2
2
Nuclear Magnetic Resonance Spectroscopy
The separation between neighboring energy levels is given by:

Selection rules
= 1 , = 1, 2, 3
= 0, 1 , = 1, 2, 3

Linear polyatomic

= 0, 1 , = 1, 2, 3 , = 0

= 0, 1 , = 1, 2, 3 , = 1
= 0, 2 , = 0, 1, 2, 3

Symmetric top
Diatomic

= 0,1, 2, 3, 4 , = 1 , = 0 , = 0, 1
= 0, 1 , = 0 ,

Fundamental Constants
Atomic mass unit, u = 1.66 1027 kg
Speed of light, c = 3.0 108 m s1
Planck constant, h = 6.626 1034 J s
Boltzmann constant, k = 1.381 1023 J K1
Avogadros number, = 6.022 1023
Mass of electron, = 9.11 1031 kg
Rydberg constant, = 109,678 cm1

Nuclear magneton, = 5.05 1027 J T 1