Physical Chemistry

1.12.2018
Complex Numbers
• Z = a+ib
• Z* = a-ib
Why do we need to deal with complex
functions?
• Real functions correspond to real properties
• Multiplying a function by its complex conjugate and integrating over
all space is an important technique for determining whether or not
the function that we choose is a valid approximation.
Trigonometry
• Sine
• Cosine
• Tangent
• Cosecant
• Secant
• Cotangent
Cartesian Coordinates
Spherical Polar Coordinates
Spherical Polar Coordinates
• 𝑥 = 𝑟𝑠𝑖𝑛𝜃𝑐𝑜𝑠𝜙
• 𝑦 = 𝑟𝑠𝑖𝑛𝜃𝑠𝑖𝑛𝜙
• 𝑧 = 𝑟𝑐𝑜𝑠𝜃
•𝑟= 𝑥2 + 𝑦2 + 𝑧2
𝑧
• 𝜃 = 𝑎𝑟𝑐𝑐𝑜𝑠
𝑟
𝑦
• 𝜙 = 𝑎𝑟𝑐𝑡𝑎𝑛
𝑥
• Volume elements
• 𝑑𝜏 = 𝑑𝑥𝑑𝑦𝑑𝑧 = 𝑟 2 𝑑𝑟𝑠𝑖𝑛𝜃𝑑𝜃𝑑𝜙
Vectors
• Direction
• Magnitude
Vectors
• Dot Product

• Cross Product

• Vector Sum
Derivatives
• Describe how a property changes when evaluated over an
infinitesimally small step size
Classical Mechanics Versus Quantum
Mechanics
• Kinetic Energy (either way, we’re talking about a particle of mass ‘m’
and speed ‘v’
• Coulomb Force
𝑞1 𝑞2
• 𝐹𝑐 =
4𝜋𝜖0 𝑟 2
• Coulomb Potential Energy
𝑞1 𝑞2
• 𝑈(𝑥) =
4𝜋𝜖0 𝑟
Physical Chemistry
• The aim of physical chemistry is to extend our ability to describe
matter in a way that allows for prediction of the structures,
interactions, and properties of undiscovered matter.
• To develop predictive ability on a macro scale, we need a clear
understanding of the microscopic nature of matter.
• Microscopic matter demands that we use quantum mechanics
Quantum Mechanics Concepts
• Orbitals
• Orbital energies
• Infrared spectroscopy
Classical systems
• Variables that describe a classical system are continuous – they can
take on any positive, finite value. (mass, volume, speed, acceleration,
velocity, kinetic energy,…)
Electromagnetic Energy
Diffraction Patterns
Compton Effect
• Elastic scattering of light by electrons
Particle-Wave Duality
• Things that we’re going to have to accept as true:
• Planck’s hypothesis about the quantum nature of Blackbody radiation
• The energy of an electromagnetic field is quantized
• The energy of oscillating atoms is quantized
• Bundles of electromagnetic energy travel through space as massless
photons
• Spectroscopic transitions are accompanied by absorption or emission of
photons
• Electromagnetic energy consists of individual photons (particles) that obey
the rules that govern waves until they impinge upon matter
The Photon
deBroglie
• Proposed that every particle, no matter the size, has a characteristic
wavelength that is related to its linear momentum
ℎ
• λ𝑑𝑏 =
՜
𝑝
deBroglie’s importance
• Useful diagnostic tool for determining when quantum mechanics
need to be applied to a system.
• When the deBroglie wavelength is comparable to the particle’s
domain, we need quantum mechanics
Convert between frequency, wavelength, and
photon energy of electromagnetic radiation
• Find the frequency and photon energy of radiation at wavelength 1.0
mm.
• Hydrogen atoms can move along metal surfaces to catalyze chemical
reactions. Determine whether quantum mechanics is likely to be
essential in describing the motion of 1H atoms over distances of about
1.0 μm, assuming a kinetic energy of 4.0 x 1021 J.