Simulation challenge on Modern

Physics Feb, 2021

Group: Lecturer: Dr. Henry P. Pinto


Let's consider an atom of size a=1.1109 Å and poten-

tial of V0=190.47 eV with three valence electrons. Th-
ree of these atoms are joined and stabilized with an
V(x)
interatomic distance of d=1.587 Å; assume the inter-
potential is also V0=190.47 eV.

Solve the Schrödinger in atomic units (a.u.) for the

single atom and find:
1) The energy levels in a.u. of the occupied states,
V0
2) Plot the wavefunctions ϕ(x) and the density
probability | ϕ(x) |2 of all the confined states
3) Obtain the total energy in a.u. of the atom.
Solve the Schrödinger in atomic units for the three x
atom system and find: a
4) The energy levels in a.u. of the occupied states d
5) Plot the wavefunctions ϕ(x) and the density Fig.1 : Three-atom potential configuration.
probability | ϕ(x) |2 of the occupied states
6) Obtain the total energy in a.u. of the system
V(x)
7) Estimate the cohesion energy Ec in a.u. per atom
that is defined as:

Esys
Ec = − Eatom, 

N
where, Esys , Eatom and N is the energy of the
three-atom system, the energy of the single atom
and the number of atoms in the system, respective-
ly.
8) What is the highest occupied in a.u. state in the 3-
atom system? x
9) Compute the frequency in Hz of the photon to ex-
cite the electron in the highest occupied state to the Fig.2 : Notice the shaded regions.
lowest occupied state.
10)Compute the frequency in Hz of the photon to ex- Instructions and hinds: 

tract the most energetic electron from the system. The total energy is the sum of the kinetic energy of
11)Find the velocity of three-atom system to excite it each electron in the system.
to the 2nd unoccupied state with a photon with fre- Transform the energy and length units to a.u. using
quency obtained in (9). the following equivalences: 1 Hartree = 27.21 eV, 1
12)What is the probability of finding one electron with Bohr = 0.529 Å.
highest energy within the atom in the middle (see Use for h=6.626×10-34 J.s
orange region in Fig. 2), and in the left atom (see
green region in Fig. 2).