Learning objectives
Quantum mechanical description of molecular structure and properties<br />
Prerequisites
Introduction to quantum mechanics (Introduzione alla Meccanica Quantistica). <br />
Course unit content
1. Introduction: the Schroedinger equation for time-dependent and time-independent Hamiltonians<br />
<br />
2. a few exactly solvable problems<br />
a. the free particle<br />
b. the particle in the box<br />
c. the harmonic oscillator<br />
d. the rigid rotor<br />
e. angular momenta and spin: a digression<br />
c. the hydrogen atom<br />
<br />
3. Approximation methods<br />
a. perturbation theory<br />
b. variation approach<br />
<br />
4. Symmetry and quantum-mechanics<br />
a. group theory<br />
b. point groups<br />
c. using symmetry to solve quantum mechanical problems<br />
d. translational symmetry and continuous groups <br />
<br />
5. Molecules<br />
a. separation of motions<br />
b. many-body problems<br />
b1. coupling of angular momenta<br />
b2. indistinguishable particles: fermions and bosons<br />
c. many-electron atoms: a digression<br />
d. molecular structure: a first approach<br />
d1. hydrogen molecule: VB and MO approaches<br />
d2. Li-H molecule<br />
d3. biatomic homonuclear molecules<br />
d4. hybrid orbitals<br />
d5 transition metal complexes<br />
e. molecular electronic structure<br />
e1. SCF approach<br />
e2. molecular electronic structure: computational approaches: ab-initio, semiempirical approaches and DFT.<br />
f. vibrations in polyatomic molecules<br />
<br />
6. a short introduction to spectroscopy<br />
a. time-dependnet perturbation theory<br />
b. selection rules for optical spectroscopy<br />
c. linear response theory<br />
d. the basic NMR experiment: the continuous wave vs the time-resolved experiment
Full programme
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Bibliography
M.A.Ratner, G.C.Schatz, Introduction to Quantum Mechanics in Chemistry,Prentice Hall (2000) , integrated with chapters from other books,available at local libraries
Teaching methods
Theoretical course, integrated with the experimental work in theLaboratorio di Chimica Fisica (Laboratory of Physical Chemistry)<br />
Assessment methods and criteria
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Other information
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