Download CHEM 322 - Queen`s Chemistry

CHEM 322
The Chemical Bond: Computation and Spectroscopy
TA
Hans-Peter Loock
Queen's University, Dept. of Chemistry
CHE 304
Kingston, Ont., K7L 3N6, Canada
phone: (613) 533 2621
email: [email protected]
Nic Andrews, CHE 334
(613) 533-6000 ext 78057
e-mail: [email protected]
Jeff Crouse, CHE 334
(613) 533-6000 ext 78057
e-mail: [email protected]
Course Description
Subject: The application of quantum mechanics to the structures and internal
motions of molecules. The foundations of electronic, vibrational, rotational and
NMR spectroscopy will be discussed together with their applications. Winter
Term.
Prerequisite: CHEM 313* or CHEM 346* or PHYS 344*.
Method: The course will be taught by Peter Loock, who has research interests in
experimental research on electronically excited states. Each spectroscopic
technique will be first introduced using fundamental QM principles, and then
expanded by introducing practical applications.
Evaluation: The course involves 4-6 assignments. A midterm and a final exam
are going to contribute to the final grade.
40% final exam
25% midterm exam (Oral?)
35% assignments (based on 7 assignments)
To pass the course students have to pass at least one of the exams!
Textbooks and references:
The course is complemented with a number of
textbooks. There is no single textbook covering all subjects, though
[RVE]: rotational, vibrational electronic spectroscopy
[SR]: spin-resonance methods, e.g. NMR and EPR
[QT]: quantum theory
[EM]: theory of electro-magnetic wave interaction with matter
[T]: instrumentation and techniques
[A]: applications
Peter W Atkins, Physical Chemistry, 9th edition, Oxford, 2010 [RVE][SR][QT][A]
Just as any phys.chem. textbook Atkins also includes several chapters on
spectroscopy. Our textbook.
W. Demtröder, Laser Spectroscopy, 1 and 2 Springer, 2014 [RVE][QT][EM][T][A]
A classic German “Lehrbuch” with ~1300 pages. Contains everything about laser
spectroscopy, and 800 pages of instrumental techniques. Pedagogy is occasionally
sacrificed for rigour. (will be on Moodle)
Peter F. Bernath, Spectra of Atoms and Molecules, Oxford University Press, 2005
Advanced text and excellent reference. [RVE][T][A]
Gerhard Herzberg, Molecular Spectra and Molecular Structure I (Diatomics), II (IR
and Raman) and III (Polyatomics), 1967 [RVE]
The spectroscopy “bibles”.
J. Michael Hollas, Modern Spectroscopy Wiley, 2004 [RVE] [QT][EM][T]
Better than Atkins in rot, vib electronic spectroscopy (will be on Moodle)
What you need to know (prerequisite knowledge):
2nd year spectroscopy:
 Energy levels  spectrum
 Electronic partition function
 Boltzmann distribution
 Rotational Spectroscopy:
o Moments of inertia for linear molecules
o Classical angular momentum and energy of rotation E=J2/2I
o Quantized angular momentum L= J(J+1) ħ2
o Pure rotational spectra
o Degeneracy
 Vibrational spectroscopy
o Harmonic oscillators
o Morse potential
 Potential energy curves
 Molecular Orbitals
3rd year Quantum Mechanics:
 Foundations of QM: Postulates, wavefunctions, Uncertainty Principle
 Electron in a box (1D and 3D)
o The Hamiltonian
o Energy Levels
o Wavefunctions
o Tunneling
 The Free Particle
 Harmonic Oscillator
o Hermite polynomials
o Correspondence principle
o Energy levels
 Particle on a Ring (the rigid rotor on a space-fixed axis):
o Periodic Boundary conditions
o Quantization of angular momentum
 Particle on a Sphere (the rigid rotor):
o Legendrian operator
o Spherical Harmonics are solutions for the wavefunctions
o Space Quantization (l, ml quantum numbers)
 The Hydrogen Atom
o Coulomb Potential
o Addition of radial expression in the wavefunction and Atomic orbitals
o Degeneracy of Energy levels
o Principal, angular momentum and magnetic QN’s
CHEM 322 Course Material:




Introduction and Overview
Instruments and techniques
Fourier Transforms, convolutions, FT-Spectrometers
Optical Spectroscopy
o Electronic Spectroscopy of Atoms
(UV-Vis)
o Electronic Spectroscopy of Molecules
(UV-Vis)
o Photochemistry
(UV-Vis)
o Vibrational Spectroscopy
(IR)
o Rotational spectroscopy
(MW)
o Raman Spectroscopy
(UV-Vis)
 Spin-resonance methods
o NMR spectroscopy
(rf)
o EPR
(rf)
 Applications
o Analytical detection
o Atmospheric chemistry
o Imaging (hyperspectral, tomographic, CARS)
CHEM 421 Course Material:
 Materials Characterization
o Basic band theory
o Photoelectron, Auger spectroscopies
o Optical spectroscopies, photovoltaics
(e-)
(UV-Vis)
CHEM 322 The Chemical Bond
Syllabus
Topic 1: Introduction
Topic 2: Fourier Transform Spectroscopy
Topic 3: Atomic Spectroscopy: the hydrogen atom
Topic 4: Atomic Spectroscopy: the hydrogen atom - finestructure
Topic 5: Atomic Spectroscopy: hydrogen-like atoms
Topic 6: Atomic Spectroscopy: non-hydrogen-like atoms
Topic 7: Molecular Orbitals of diatomics
Topic 8: Molecular Orbitals of polyatomic molecules
Tutorial: Molecular symmetry
Topic 9: Molecular States
Topic 11: UV-Vis Spectroscopy
Topic 11: Potential Energy Surfaces
Topic 12: Vibrational Spectroscopy
Topic 13: Normal Modes
Topic 14: Applications of IR spectroscopy
Topic 15: Vibronic Transitions
Topic 16: Rotational (Microwave) Spectroscopy of Diatomics
Topic 17: Rotational (Microwave) Spectroscopy of Polyatomics
Topic 18: Rovibronic Transitions
Topic 19: Diffraction methods (x-ray, electron, neutron)
Topic 20: Spin-resonance metnods (ESR, NMR)
Not covered: spectroscopic instrumentation (light sources, gratings, lasers, detectors),
optics, spectroscopy of materials, photoelectron spectroscopy, …
“If you want to find the secrets
of the universe, think in terms
of energy, frequency and
vibration.”
Nikola Tesla