GENERAL CHEMISTRY 1

Quarter 2 – Week 1
The Schrodinger Equation

In 1926, Erwin Schrodinger, an Austrian physicist, formulated a mathematical equation that

describes the behavior and energies of submicroscopic particles. The Schrodinger equation
incorporates particle behavior and wave behavior, treating the electron as a standing wave. The
solution to the Schrodinger equation is a wave function called ψ (psi). The wave functions are
also called atomic orbitals (as distinguished from the Bohr orbits). Aside from the wave
functions, energies are also obtained from solving the equation.

As mentioned earlier, ψ is the solution to the Schrodinger equation. It is also referred to as an

atomic orbital. When we say that the electron is in an atomic orbital, we mean that it is described
by a wave function, ψ, and that the probability of locating the electron is given by the square of
the wave function associated with that orbital. Therefore, the atomic orbital has a characteristic
energy as well as a characteristic electron density distribution. This electron density distribution in
three-dimensions gives the shape of the atomic orbital.

The Quantum Numbers

In the mathematical solution of the Schrodinger equation, three quantum numbers are obtained.
These are the principal quantum number (n), the angular quantum number, (ℓ) ,and the
magnetic quantum number (ml). They describe the atomic orbitals. A fourth quantum number,
the spin quantum number (ms) completes the description of the electrons in the atoms.

The Principal Quantum Number (n)

a. Determines the energy of an orbital

b. Determines the orbital size
c. Is related to the average distance of the electron from
the nucleus in a particular orbital; the
larger the n value, the farther the average distance of the
electron from the nucleus
d. Can have the values: n = 1, 2, 3, …
e. Orbitals with the same n are said to be in the same
shell.

The Angular Momentum Quantum Number (ℓ)

a. Describes the “shape” of the orbitals

b. Can have the following values: ℓ = 0, 1, 2, up to n-1.

Examples

n value ℓ value
1 0
2 0, 1
3 0, 1, 2

c. Orbitals with the same n and values belong to the same subshell.
d. It is usually designated by letters s, p, d, f, … which have a historical origin from spectral lines.

The designations are as follows

The Magnetic Quantum Number (ml)

a. Describes the orientation of the orbital in space

b. Can have the values:
- ℓ, (-ℓ + 1), … 0, … (+ ℓ -1), + ℓ

The Electron Spin Quantum Number (ms)

a. The first three quantum numbers describe the energy, shape and orientation of orbitals. The
4th quantum number refers to two different spin orientations of electrons in a specified orbital.
b. When lines of the hydrogen spectrum are examined at very high resolution, they are found to be closely
spaced doublets and called as the Zeeman effect. This splitting is called fine structure, and was one of the
first experimental evidences for electron spin. The direct observation of the electron's intrinsic angular
momentum was achieved in the Stern–Gerlach experiment.
c. Uhlenbeck, Goudsmit, and Kronig (1925) introduced the idea of the self-rotation of the electron. The spin
orientations are called "spin-up" or "spin-down" and is assigned the number ms = ½ ms = -½,
respectively.
d. The spin property of an electron would give rise to magnetic moment, which was a requisite for the fourth
quantum number. The electrons are paired such that one spins upward and one downward, neutralizing the
effect of their spin on the action of the atom as a whole. But in the valence shell of atoms where there is a
single electron whose spin remains unbalanced, the unbalanced spin creates spin magnetic moment,
making the electron act like a very small magnet. As the atoms pass through the in-homogeneous magnetic
field, the force moment in the magnetic field influences the electron's dipole until its position matches the
direction of the stronger field.

The four quantum numbers compose the numbers that describe the electron in an atom. The quantum
numbers shall be in the order: energy level (n), sub-level or orbital type (ℓ), the orientation of the orbital
specified in ℓ (mℓ), and the orientation of the spin of the electron (ms). It is written in the order (n, ℓ, mℓ, ms ).

For example
1. An electron is found in the first energy level. What is the allowed set of quantum numbers for this
electron?
a. The energy level, n = 1.
b. The orbital type is only s, its designation is 0, thus, ℓ = 0
c. From ℓ, the orbital type is s. There is only one orientation of an s orbital, designated as 0, thus, mℓ = 0.m
d. An electron in the 1s orbital can have an up-spin or a down-spin. Therefore, ms could be +1/2 or -1/2.

So the allowed set of quantum numbers for 1s electron are:

(1,0,0,1/2) and (1,0,0,-1/2)

How does (1,0,0,1/2) differ from (1,0,0,-1/2)? The first set corresponds to the electron with spin
up and the second set refers to the electron with spin down.
Electron Configuration

The four quantum numbers n, ℓ, ml, and ms are very useful in labelling an electron in any orbital in an atom
much like giving the address of an electron in an atom.

In the case of hydrogen, there is only one electron. In the ground state, the one electron of
hydrogen will occupy the 1s orbital, the one with the lowest energy. This electron is represented by the set
of quantum numbers: n = 1, ℓ =0, ml = 0, and ms = ½ or -½. By convention, the set of quantum numbers is
written as (1, 0, 0, ½) or (1, 0, 0, -½). The ms value does not affect the energy, orientation, or size of the
orbital but is important in describing the arrangement of electrons in the atom.

It is possible to represent this arrangement of the electron in hydrogen in terms of the electron configuration
or in terms of the orbital diagram. The electron configuration shows how the electrons of an atom are
distributed among the atomic orbitals. The orbital diagram shows the spin of the electron. For the electron
in the ground state of hydrogen, the electron configuration is given as:

In an orbital diagram, a 1s orbital can be represented as a box with 1 arrow up (up-spin) or arrow down
(down-spin)

In filling up the orbitals, the lower energy levels are filled up first before the higher energy levels.
For many-electron atoms, the Pauli Exclusion Principle is used. This states that in an atom or
molecule, no two electrons can have the same four electronic quantum numbers. Consequently,
an orbital can contain a maximum of only two electrons, the two electrons must have opposing
spins. This means if one is assigned an up-spin (+1/2), the other must be down-spin (-1/2).

Consider the case of He with 2 electrons.

Hund’s Rule

For carbon, the electronic configuration is 1s2 2s2 2p2. But the orbital diagram shows three ways
in which the last electron can be placed in the orbitals which do not violate the Pauli’s exclusion
principle as shown in the following:
However, each arrangement provides a different energy value. The one with the lowest energy
has the greatest stability. Hund’s rule is the guide in determining the most stable distribution.
Hund’s rule: The most stable arrangement of electrons in the subshells is the one with the
most number of parallel spins.

Based on Hund’s rule, the third option is the most favorable arrangement for the electron to
attain the greatest stability. In the first option, the presence of two electrons with opposing
spins in one orbital results in a greater mutual repulsion than when they occupy separate
orbitals. Hund’s Rule is followed in d and f orbitals as well.

Pauli’s Exclusion Principle can be tested by simple observation. Measurements of magnetic properties
provide the most direct evidence for specific electronic configurations of elements. Paramagnetic materials
are those that contain unpaired electrons or spins and are attracted by a magnet. Diamagnetic materials
are those with paired spins and are repelled by a magnet.

Any atom with an odd number of electrons will contain one or more unpaired spins, and are therefore
attracted by a magnet, thus, can be classified as paramagnetic. For an even number of electrons like
helium, if the two electrons in the 1s orbitals had parallel spins, their net magnetic fields should strengthen
each other. But experimental results showed that the helium atom in its ground state has no net magnetic
field.

This observation supports the pairing of two electrons with opposite spins in the 1s orbital. Thus, helium
gas is diamagnetic. Lithium, on the other hand, has an unpaired electron and is paramagnetic. The orbital
diagram provides information on the diamagnetic or paramagnetic characteristic of an element.

Aufbau Principle

The Aufbau principle dictates that as protons are added one by one to the nucleus to
build up the elements, electrons are similarly added to the atomic orbitals. The order of
filling up the atomic orbitals is from lowest energy to highest energy. Within the same
principal quantum number, the order of energies of the atomic orbitals is

s<p<d<f

For example, for n = 3, the order is E3s < E3p < E3d.
For multi-electron atoms, the general order of filling up orbitals can be diagrammed as
follows:

Mnemonic:

Si
Sisa
Pumunta
Sa
Party
Si
Daddy
Pumunta
Sa
Disco
Paano
Si
Franky
Daddy
Paano
Si
Franky
Daddy
Paano
Siya