Course Identification

Quantum molecular dynamics: An introduction to molecular physics
20182052

Lecturers and Teaching Assistants

Prof. David Tannor, Prof. Ed Narevicius
N/A

Course Schedule and Location

2018
Second Semester
Sunday, 14:15 - 16:00, WSoS, Rm 1
Tuesday, 11:15 - 13:00, WSoS, Rm 1
18/03/2018

Field of Study, Course Type and Credit Points

Chemical Sciences: Lecture; Elective; Core; 3.00 points

Comments

The courses that are attended by less than 4 students will be cancelled.

there will be no lecture on: 20/3.

Prerequisites

Basic course on Quantum Mechanics.

Restrictions

35

Language of Instruction

English

Attendance and participation

Required in at least 80% of the lectures

Grade Type

Numerical (out of 100)

Grade Breakdown (in %)

30%
30%
40%

Evaluation Type

Examination

Scheduled date 1

08/07/2018
WSoS, Rm B
1000-1400
N/A

Scheduled date 2

N/A
N/A
-
N/A

Estimated Weekly Independent Workload (in hours)

10

Syllabus

Part I Quantum Dynamics

Review of wavepacket concepts and the classical limit of quantum mechanics
Spectra as the Fourier transform of wavepacket time-correlation functions (FCFs)
Wigner representation and phase space interpretation of quantum dynamics

Part II Molecular Reaction Dynamics
Potential energy surfaces and concepts in molecular reaction dynamics
Transition state theory and complex formation
Phase shifts, shape and Feshbach resonances, scattering length
Quantum theory of chemical reactions: energy-resolved formulation as well as time-correlation function formulation
Cumulative reaction probabilities (Landauer theory), rate constants and detailed balance

Part III Time-dependent view of molecular spectroscopy
Electronic absorption, emission and resonance Raman spectroscopy: energy-resolved formulation as well time-correlation function formulation
Femtosecond pulse excitation, coherent nonlinear spectroscopy
Photodissociation
Conical intersections and non-adiabatic transitions
Coherent control of chemical reactions

 

The course is being taught jointly by a theorist and an experimentalist and will attempt to tie theory and experiment closely. The material will be taken from textbooks, review articles and original research articles.  In addition to exercises, students will be asked to present research articles and/or do computer projects including numerical solution of the Schrodinger equation to calculate scattering quantities and spectra.

Learning Outcomes

Upon successful completion of this course students should be able to:

  1. Demonstrate an understanding of molecular reaction dynamics and spectroscopy from both a traditional energy-resolved point of view and from a modern time-dependent wavepacket point of view. 

Reading List

Recommended Reading:

D. J. Tannor, Introduction to Quantum Mechanics: A Time-dependent Perspective

Books, book chapters and reference articles:

  1. E. J. Heller, The semiclassical way to molecular spectroscopy and dynamics, Acc. Chem. Res. 14, 368-375 (1981).
  2. W. H. Miller, A journey through chemical dynamics, Annu. Rev. Phys. Chem. 65, 1-19 (2014).
  3. W. H. Miller, unpublished lecture notes (will be available online).
  4. R. N. Zare, Angular Momentum: Understanding Spatial Aspects in Chemistry and Physics, Application 1, Scattering Theory, p. 23-40.
  5. R. Levine and R. B. Bernstein, Molecular Reaction Dynamics
  6. J. R. Taylor, Scattering Theory: The Quantum Theory of Nonrelativistic Collisions
  7. D. E. Manolopoulos, State to state reactive scattering, in Encyclopedia of Computational Chemistry, 2699-2708 (Wiley, 1999).
  8. C. Cohen-Tannoudji and D. Guery-Odelin,  Advances in Atomic Physics: An Overview, Ultracold interactions and their control, p. 347-404.
  9. Tutorials in Molecular Reaction Dynamics, Ed. Mark Brouard and Claire Vallance, esp. Cold and ultracold collisions, p. 392-441.

Research articles:
Yuan-Pin Chang, Karol D?ugo?e?cki, Jochen Ku?pper, Daniel Ro?sch, Dieter Wild, Stefan Willitsch, Science 342 98, 2013
Maksim Kunitski, Stefan Zeller, Jo?rg Voigtsberger, Anton Kalinin,
Lothar Ph. H. Schmidt, Markus Scho?ffler, Achim Czasch, Wieland Scho?llkopf, Robert E. Grisenti, Till Jahnke, Do?rte Blume, Reinhard Do?rner, Science 348 551, 2015
Felix H.J. Hall , Mireille Aymar , Maurice Raoult , Olivier Dulieu & Stefan Willitsch, Molecular Physics, 111:12-13, 1683-1690, DOI: 10.1080/00268976.2013.770930
Albert Frisch, Michael Mark, Kiyotaka Aikawa, Francesca Ferlaino, John L. Bohn, Constantinos Makrides, Alexander Petrov & Svetlana Kotochigova, Nature 507 475, 2014
Nicolas Sisourat, Nikolai V. Kryzhevoi, P?remysl Kolorenc, Simona Scheit, Till Jahnke and Lorenz S. Cederbaum, Nature Physics 6 508, 2010
Henry Timmers, Zheng Li, Niranjan Shivaram, Robin Santra, Oriol Vendrell, and Arvinder Sandhu, PRL 113 113003, 2014
Liat Levin, Wojciech Skomorowski, Leonid Rybak, Ronnie Kosloff, Christiane P. Koch, and Zohar Amitay, PRL 114 233003 2015
Timur V. Tscherbul, and Roman V. Krems, PRL 115 023201, 2015
Jongjin B. Kim, Marissa L. Weichman, Tobias F. Sjolander, Daniel M. Neumark, Jacek K?os, Millard H. Alexander, David E. Manolopoulos, Science 349 510 2015

Website

N/A