Computer Simulation of Photochemical Reactions Yusheng Dou, Department of Physical Sciences, Nicholls State University, Thibodaux, LA 70301 When a femtosecond-scale.

Slides:



Advertisements
Similar presentations
Valence Bond Theory. What is it? Created by Linus Pauling – Go America! It is a good qualitative view of the bonding of atoms The main idea is…… Bonds.
Advertisements

Drew Rotunno Mentor: Dr. Itzik Ben-Itzhak, Bethany Joachim Bethany Joachim.
EURONanochem; Chemical Control at the Nanoscale
- Explaining Reaction Rates -
Conjugated Dienes and U.V. Spectroscopy. Some Dienes.
NİLGÜL NALBANT Coordinator of Seminar : Mersini Makropoulou.
Intense Field Femtosecond Laser Interactions AMP TalkJune 2004 Ultrafast Laser Interactions with atoms, molecules, and ions Jarlath McKenna Supervisor:
METO 621 LESSON 7. Vibrating Rotator If there were no interaction between the rotation and vibration, then the total energy of a quantum state would be.
18th International Laser Physics Workshop
MMP A Driver’s Guide to Photochemistry: Roads (ie. Surfaces), Crossings and Intersections (A Discussion of MMP ) Tracy Morkin November.
Strong-field physics revealed through time-domain spectroscopy Grad student: Dr. Li Fang – now at LCLS Hui Chen, Vincent Tagliamonti Funding : NSF-AMO.
Laser-induced vibrational motion through impulsive ionization Grad students: Li Fang, Brad Moser Funding : NSF-AMO October 19, 2007 University of New Mexico.
Femtochemistry A + B-C  A-B + C Chemical reaction kinetics: Task of making a motion picture of a reaction. Making new bonds and breaking old ones: subpicosecond.
METO 637 LESSON 3. Photochemical Change A quantum of radiative energy is called a photon, and is given the symbol h Hence in a chemical equation we.
Chapter 6: A Qualitative Theory of Molecular Organic Photochemistry December 5, 2002 Larisa Mikelsons.
Kinetics Lesson 7 Catalysts. 1. Catalysts Participate in reaction 1.A+B→C 2.C+D→CD 3.CD+E→ABE+D Catalyst: Intermediate:
Bio 1060 Chapter 3 Water and the Fitness of the Environment.
Reaction Rates Collision Theory  In order for reactions to occur, particles must collide  If collisions are too gentle, no reaction occurs  If collisions.
Vibrational Relaxation of CH 2 ClI in Cold Argon Amber Jain Sibert Group 1.
T: +27(0) | | DFT Studies of Photochromic Mercury Complexes Karel G von Eschwege & Jeanet Conradie.
ChE 553 Lecture 20 Mechanisms On Metal Surfaces 1.
Time-resolved gas electron diffraction – building a new apparatus in Edinburgh Derek A. Wann University of Edinburgh Workshop on Ultrafast Electron Sources.
Vibrational, Electronic, and Fluorescence Spectra and Ab Initio Calculations of 1,4-Benzodioxan (14BZD) Juan Yang, Martin Wagner, Daniel Autrey, and Jaan.
Femtosecond dynamics and near-field microscopy of chemical and biological objects A.N. Petrukhin, O.M. Sarkisov Institute of Chemical Physics Moscow, Russia.
Chemistry Lecture Notes Light and Vision. smaller  E  lower frequency, longer wavelength Absorption of light in conjugated systems conjugated double.
ENZYMES. There are thousands of reactions that occur within organisms. These reactions would occur very slowly or not at all without enzymes.
Representing Molecules Resonance Exceptions to the Octet Rule Formal Charge.
Catalysis.
The Advanced Chemical Engineering Thermodynamics The first law of thermodynamics Q&A_-4- 10/06/2005(4) Ji-Sheng Chang.
Catalysts. Things that Effect Rate l Catalysts- substances that speed up a reaction without being used up.(enzyme). l Speeds up reaction by giving the.
Exothermic release energy into the surroundings temp of surroundings increases products have less energy - ΔE R  P Chapter 13 Endothermic absorb energy.
RATES OF REACTION. Rates of Reaction The rate of a chemical reaction is the speed at which the reaction occurs (i.e. speed at which the reactants are.
change in concentration of reactants per unit time as a reaction proceeds. Average reaction rate = -∆ quantity ∆t Chemical kinetics is the area of chemistry.
30. Orbitals and Organic Chemistry: Pericyclic Reactions
Reaction Theory: Collision, Activation and Potential Energy Diagrams (Chapter 16 Lesson 1&2)
Collision Theory Collisions needed to provide energy required for a particle to change (i.e. a bond to break) and to bring the reactants into contact.
FACTORS THAT AFFECT THE RATE OF A REACTION. molecules are always moving i.e. they have kinetic energy July 2, Kinetic Molecular Theory State of.
Chemistry of Life HBio Ch 2. Review of the atom Which part is most reactive (able to do WORK?)
Enzymes. Enzymes are Proteins Many of our genes code directly for enzymes Estimated to be about 75,000 different types in the human body.
Using a digital micromirror device for high-precision laser-based manufacturing on the microscale Please use the dd month yyyy format for the date for.
& DETECTION AND CHARACTERIZATION OF THE STANNYLENE (SnH2) FREE RADICAL.
Forming New Substances
Reactions rate and Collision Theory
What is a catalyst and what can they be used for?
Date of download: 11/8/2017 Copyright © ASME. All rights reserved.
Reaction Rates.
RADICAL REACTION Radical reaction is homolytical reaction. When the bonds breaks and the atoms get one bonding electron each, the process is called homolysis.
Chapter 12 Laser-Induced Chemical Reactions 1. Contents  Chapter Overview  Organic Chemical Syntheses  Organic Photochemistry  Lasers as a Photochemical.
Energy Chapter 4.
DIAGNOSTICS OF ATMOSPHERIC PRESSURE PLASMAS UTILIZING ULTRAFAST LASERS
Types of Chemical Reactions
5.3 Properties and Phases of Matter
Physics-based simulation for visual computing applications
Computer Simulation of Photochemical Reactions Yusheng Dou, Department of Physical Sciences, Nicholls State University, Thibodaux, LA Nonadiabatic.
Electron Transfer in cluster Anions:
Energy and Electrons energy
3.6.1 Energy During Collision
Catalysts May SCH4U1.
Choice B: Br2(l)  Br2(g)  2 Br(g)  2 Br+(g) + 2e-
Types of Chemical Reactions, and Energy
What is the name and symbol of the unit of energy used in science?
Question 1 What is the name and symbol of the unit of energy used in energy problems? joule, J.
Kinetics Branch of chemistry that deals with the rates of chemical reactions TOPIC 8 Review Book.
review material chapters two & five
What is a catalyst and what can they be used for?
Computer Simulation of Photochemical Reactions Yusheng Dou, Department of Physical Sciences, Nicholls State University, Thibodaux, LA Photoinduced.
Conjugated Dienes and U.V. Spectroscopy
Unit 8: Rates of Reactions
PHOTOSYNTHESIS.
2.2 Energy- the ability to do work
Presentation transcript:

Computer Simulation of Photochemical Reactions Yusheng Dou, Department of Physical Sciences, Nicholls State University, Thibodaux, LA 70301 When a femtosecond-scale laser pulse is applied, one C-C bond breaks to form the intermediate tetramethylene diradical, which then moves on its lowest excited-state potential energy surface. The diradical subsequently moves on its ground-state potential energy, with rotation about the central C-C bond. Cleavage of the second C-C bond – i.e. dissociation into two ethylene molecules – occurs at roughly 400 fs in our simulations. A C-C bond ultimately associated with one ethylene molecule begins to shorten in the intermediate state, and becomes a double bond after dissociation, occuring at roughly 200 fs in our simulations