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CHEM 322 The Chemical Bond: Computation and Spectroscopy Hans-Peter Loock Queen's University, Dept. of Chemistry CHE 304 Kingston, Ont., K7L 3N6, Canada phone: (613) 533 2621 email: [email protected] TA 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, 2009 [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) Background: 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 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) Materials Characterization (in CHEM 421) o Basic band theory o Photoelectron, Auger spectroscopies (e-) o Optical spectroscopies, photovoltaics (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) No 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