    Course module   NWIMOL112  Category   BA (Bachelor)  Language of instruction   English  Offered by   Radboud University; Faculty of Science; Moleculaire Wetenschappen;  Lecturer(s)     Academic year   2020   Period   KW3  (25/01/2021 to 04/04/2021) 
 Starting block   KW3  
 Course mode   fulltime  
 Remarks     Registration using OSIRIS   Yes  Course open to students from other faculties   Yes  Preregistration   No  Waiting list   No  Placement procedure    
     
After following this course, the student is able to:
 Write down the Hamiltonian of a small molecule or a molecular complex in a suitable coordinate system to describe rotation and vibration
 Use angular momentum theory and group theory to setup suitable basis functions for a variational calculation of molecular energy levels
 Write small computer programs to solve the timeindependent and timedependent Schroedinger equation to compute rotational and vibrational states and compute spectra an other properties of these systems.
 Derive the proper functional form for intermolecular interactions using first and second order perturbation theory
 Compute energy shifts due to external electric and magnetic fields


The focus of this course is the molecular quantum mechanics required to describe the nuclear dynamics of gas phase molecules and clusters of molecules, and to compute their spectra and physical properties. Most principles will first be applied to diatomic molecules, but the approach will be mathematical and form the basis of the quantum mechanical study of molecules in general.
Topics
 Coordinate systems, in particular Jacobi coordinates
 The nuclear kinetic energy operator in internal coordinates
 Angular momentum operators and states
 Wigner rotation matrices
 Angular momentum coupling and ClebschGordan coefficients
 Integrals over Wigner rotation matrices
 Elementary group theory and the use of symmetry
 The use of discretization to solve the anharmonic vibrational oscillator
Instructional Modes

   Three computer assignments (Pass/Not pass) and written exam. 
 Lecture notes will be available. During the "responsiecollege"
(Q&A session) each week a chapter will be discussed.
The student is expected to prepare for the lecture
by studying the material before the lecture.
The lecture notes, computerassignments, and topics of each
week are available on the website:
https://www.theochem.ru.nl/qtc
This course focuses on bound states of molecules. Collisions
of molecules or "quantum scattering" is the topic of
the master course on Quantum Dynamics (NWISM295).
The study of nuclear dynamics requires potential energy surfaces,
which are found by solving of the electronic SchrÃ¶dinger equation.
This is the topic of the master course "Quantum Chemistry"
(NWIMOL406). 



   Instructional modesPractical computer training
 Response course
 Tutorial

 TestsExamTest weight   1 
Test type   Exam 
Opportunities   Block KW3, Block KW4 


  
 
 