Spectroscopy
Faculteit  Science and Engineering 
Jaar  2017/18 
Vakcode  CHAC10 
Vaknaam  Spectroscopy 
Niveau(s)  propedeuse 
Voertaal  Engels 
Periode  semester II b 
ECTS  5 
Rooster  rooster.rug.nl 
Uitgebreide vaknaam  Spectroscopy  
Leerdoelen  At the end of the course, the student is able to: 1.understand why quantum mechanics had to replace classical mechanics for the description of small particles in small spaces. They are able to write down the Schroedinger equation (SE) for simple systems and test whether certain functions are indeed the wavefunctions that solve the SE. They are able to calculate the expectation values of operators from the relevant wavefunction and understand the link between these expectation values and actual measurements of the observables corresponding to these operators. Simple systems include rotating diatomic molecules, vibrating molecules, electrons in atoms and simple molecules, nuclear spins in a magnetic field. 2.understand that photons can stimulate transitions between the various states such systems can be in, leading to microwave, infrared, UVVis, photoelectron and NMR spectroscopies. They understand how the transition dipole moment can be calculated and how it leads to selection rules. They are able to predict at which frequencies (energies, wavenumbers, wavelengths) photons can be absorbed or emitted by simple systems. 3.calculate the relative occupancies of the various states of a system in thermal equilibrium (Boltzmann’s distribution law). They understand how Boltzmann’s law dictates the various intensities of absorption lines in spectra. They know a number of ways in which a sample will return to thermal equilibrium (relaxation) after photons have been absorbed, leading to heating, spontaneous emission, fluorescence and phosphorescence. 4.know how to use magnetic resonance to obtain highly informative signals from the various nuclei in a wide range of molecules, including proteins. They know how to derive detailed knowledge about the chemical and spatial structure and about the dynamics of molecules from their 1, 2, and 3dimensional NMR spectra. 5.know how to use Mathematica for the various computational problems they are confronted with during this course. They use Mathematica for deriving molecular properties from spectroscopic data or vice versa: to predict spectra from known molecular properties. They can handle experimental uncertainties and are able to fit theoretical models to experimental data and estimate the reliability of fitting parameters (e.g. by Monte Carlo analysis). 

Omschrijving  Introduction to quantum mechanics. Doubleslit experiment. Wavefunctions, operators, expectation values. Application of quantum mechanical theory to rotating and vibrating molecules, to electrons in atoms and simple molecules. Interaction of molecules with photons from almost the entire electromagnetic spectrum (radiowaves, microwaves, IR, UVVis, Xrays), transition dipole moments, selection rules. Absorption, spontaneous and stimulated emission, saturation, Boltzmann’s distribution law. NMR: nuclear spins in a magnetic field, gyromagnetic ratios of various nuclei, and how it dictates sensitivity; precession and chemical shift; homo and heteronuclear Jcouplings, NOE, chemical exchange to identify molecular structure and dynamics. Structure determination of proteins by 1D, 2D and 3D NMR; isotope enrichment, homo and heteronuclear correlation spectroscopy (COSY, HSQC). 

Uren per week  
Onderwijsvorm 
Hoorcollege (LC), Practisch werk (PRC), Werkcollege (T)
(Total hours of lectures: 30 hours, Tutorials: 20 hours, Computer practicals: 10 hours, Self study: 80 hours.) 

Toetsvorm 
Practisch werk (PR), Schriftelijk tentamen (WE)
(Final grade: Midterm exam & Written exam with open questions) 

Vaksoort  propedeuse  
Coördinator  prof. dr. W.R. Browne  
Docent(en)  prof. dr. W.R. Browne ,prof. dr. E. Otten  
Verplichte literatuur 


Entreevoorwaarden  The course unit assumes prior knowledge acquired from Calculus 1, BSc Chemistry, Period Ia, and Highschool physics. The course unit is compulsory for the Chemistry and Chemical Technology programmes. The course unit provides background knowledge for the analytical aspects of the unit Chemical Synthesis 1 (BSc Chemistry, year 1, period Ib). The course unit prepares students for Quantum Chemistry, BSc Chemistry, year 2, period Ib. 

Opmerkingen  During the computer practicals students are challenged to find the shortest, most robust and most elegant way to let commercial software visualize and solve their problems. Results are emailed to the teacher and used for rounding off (up or down) of the result from the written tests (TT and WE). Assessment criteria midterm test and the final written exam: assess the ability of the students to apply the concepts of quantum mechanics and spectroscopy to theoretical and numerical problems. Assessments of these skills reward correct use of given formulae and equations, correct numerical calculations, and correct use of units. As far as explaining concepts, assumptions, and limitations are concerned, correct statements and sound reasoning are rewarded. A template for answers including a points scheme is provided for each test, and I refer to those documents for details. Final grade: The mark for the theoretical part is determined as a weighted average over the marks scored for the midterm test (TT, 1 part) and for the final written exam (WE, 2 parts). If the mark for the midterm test is less than that for the written exam, the midterm test is ignored and the mark for the written exam is taken as the final mark for the theoretical part. The final mark is obtained by rounding (up or down) to half integer vales except for 5.5 which is not awarded. The quality and completeness of the results of the computer practicals is a prerequisite for obtaining a pass grade. 

Opgenomen in 
