Name: Le Viet Anh

Student ID: 20170763

Group: 11

Quantum Chemical calculation:

The Potential Energy Curve and the Orbitals of H2+
A. Results
1. (Analysis 1) ) Effective potential energy curve of the H2+ molecule
(ground state).

a. Table

H-H Distance Total energy Relative energy Relative energy

(Å) (Hartree) (Hartree) (eV)

0.5 -0.401968 0.087095 2.37

0.7 -0.551314 -0.062251 -1.69
0.9 -0.592200 -0.1031374 -2.8
1.0 -0.595799 -0.106736 -2.9
1.3 -0.589971 -0.100908 -2.75
1.6 -0.570644 -0.081581 -2.22
1.9 -0.552462 -0.063399 -1.73
2.5 -0.523992 -0.034929 -0.95
2.8 -0.513878 -0.024815 -0.68
3.9 -0.495769 -0.006706 -0.18
Infinity -0.489063 ------- -------

b. The potential energy curve of a H2+ molecule (ground state)

 3

1
Energy (eV)

0
0 0.5 1 1.5 2 2.5 3 3.5 4 4.5

-1

-2

-3

-4
H-H Distance (Bohr)

2. (Analysis 2) Effective potential energy curve of the H2+ molecule (First

excited state).

a. Table
H-H Distance Total energy Relative energy Relative energy
(Å) (Hartree) (Hartree) (eV)

0.5 0.5130554978 1.0021184978 27.27

0.7 0.1596554984 0.6487184984 17.65
0.9 -0.048427279 0.440635721 12.0
1.0 -0.1207947511 0.3682682489 10.0
1.3 -0.2761745778 0.2128884222 5.8
1.6 -0.3615782194 0.1274847806 3.5
1.9 -0.4150066585 0.0740563415 2.0
2.5 -0.4659201004 0.0231428996 0.63
2.8 -0.4770941254 0.0119688746 0.33
3.9 -0.4906115259 -0.0015485259 -0.04
Infinity -0.489063 ------- -------
 b. The potential energy curve of a H2+ molecule (first excited state).

30

25

20

15

10
Energy (eV)

0
0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
-5

-10

-15

-20
H-H Distance (Bohr)

3. (Analysis 3) Orbital shape observation.

a. Observe the change of the orbital shapes (the ground state and the first
exited state) as the H-H distance changes

H-H 1σg 1σu*

distance
(Å)

1.0
3.9

b. Visualize Scf.orbitals.s0.indXX.cube (distance = 1.0 Å )files with

VESTA.

1σg 1σu*

2σg 2σu*
 1πu 3σg

1πg*

B. Discussion and Conclusion.

1. Effective potential energy curve of the H2+ molecule (ground state).
- When the distance H-H is too large and increases to the infinity, there
is no reaction at all between the two hydrogen atoms.
- As the distance H-H decreases, the potential energy becomes more
negative because of the attraction between the 2 atoms. The nuclei of
one H atom will attract the electron of the others.
- However, when distance H-H is small enough, the repulsion between
the nuclei of 2 atoms appears and it makes the potential energy
becomes positive.
 - At the most negative point of the curve, the 2 hydrogen atoms are at
the equilibrium which means that the attraction force is equal to the
repulsion force. The distance H-H at this point is called the bond
length and the magnitude of this potential energy is called bond
dissociation energy.
2. Effective potential energy curve of the H2+ molecule (First excited
state).
- Unlike the effective potential energy of the H2+ molecule, the potential
energy curve of the H2+ molecule (First excited state) always increases
as the distance decrease. This was because when electron is in higher
energy states, the change in potential energy only relies on the change
of distance. Therefore, as the distance H-H increases, the potential
energy decreases.
3. The shape of the orbital
- Base on the picture, the symbol in the name of the orbital shape can
be understood as:
o The integer is the number that defines the level of energy of the
wave function.
o About the σ and π symbols:
 When two nuclei lie on z axis, we define the symbol σ for
this.
 When two nuclei do not lie on the z axis, we define the
symbol σ for this.
o About the g and u symbol:
 If we choose 2 points at A(x, y, z) and B(-x, -y, -z).
 If A and B have the same characters the we assign symbol
g
 If A and B have the opposite characters the we assign
symbol u
o Along the y axis:
 If 2 parts of the orbital shape are symmetric, then we assign
no symbol
 If 2 parts of the orbital shape are not symmetric, then we
assign symbol *
C. References
- Principle of Modern Chemistry (7th edition)
- Wikipedia