Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of.

Slides:



Advertisements
Similar presentations
MDOF SYSTEMS WITH DAMPING General case Saeed Ziaei Rad.
Advertisements

The Greenhouse Effect. Terrestrial Emissions Terrestrial emissions have energies corresponding to the infrared (IR) region of the electromagnetic spectrum.
Most lasers are made of some material such as a crystal of ruby or a gas that is enclosed in a glass tube, like argon. Suppose an atom was in an excited.
Small Coupled Oscillations. Types of motion Each multi-particle body has different types of degrees of freedom: translational, rotational and oscillatory.
Evolution of the MLCT band following changes in oxidation state for highly coupled mixed valence complexes Benjamin Lear and Malcolm Chisholm 64th International.
Molecular Modeling: Molecular Vibrations C372 Introduction to Cheminformatics II Kelsey Forsythe.
Multi-degree-of-freedom System Shock Response Spectrum
PHY 301: MATH AND NUM TECH Chapter 6: Eigenvalue Problems 1.Motivation 2.Differential Equations 3.Other Equations.
Applications of Mathematics in Chemistry
Lan Cheng and John Stanton Department of Chemistry,
Lecture 13 APPLICATIONS OF GROUP THEORY 1) IR and Raman spectroscopy. Normal modes of H 2 O Three normal vibrations of H 2 O transform as 2 A 1 and 1 B.
Chemistry 6440 / 7440 Vibrational Frequency Calculations.
example: four masses on springs
CHEM 515 Spectroscopy Vibrational Spectroscopy III.
Normal Modes. Eigenvalues  The general EL equation becomes a matrix equation. q is a vector of generalized coordinatesq is a vector of generalized coordinates.
Vibrations of polyatomic molecules
Solution Sets of Linear Systems (9/21/05)
Frequency Calculation. *A nonlinear molecule with n atoms has 3n — 6 normal modes: the motion of each atom can be described by 3 vectors, along the x,
2008/11/25Page 1 Free vibration of MDOFs Reporter: Jai-Wei Lee Advisor : Jeng-Tzong Chen Date: Nov., 25, 2008.
THIS LECTURE single From single to coupled oscillators.
Vibrational Spectroscopy HH O Bend. Diatomic Molecules So far we have studied vibrational spectroscopy in the form of harmonic and anharmonic oscillators.
Modal Testing and Analysis
Vibrations. Near Equilibrium  Select generalized coordinates Kinetic energy is a homogeneous quadratic function of generalized velocityKinetic energy.
Vibrational Transitions
Computer Animations of Molecular Vibration Michael McGuan and Robert M. Hanson Summer Research 2004 Department of Chemistry St. Olaf College Northfield,
5. ATOMIC DYNAMICS IN AMORPHOUS SOLIDS Crystalline solids  phonons in the reciprocal lattice.
Understanding infrared spectroscopy
Principal Components Approach for Estimating Heritability of Mid-Infrared Spectrum in Bovine Milk H. Soyeurt 1,2,*, S. Tsuruta 3, I. Misztal 3 & N. Gengler.
Nuclear Magnetic Resonance
5. Vibrations in Molecules
A PPLIED M ECHANICS Lecture 06 Slovak University of Technology Faculty of Material Science and Technology in Trnava.
Departments in Business Business Name 1 Business Name 2.
Important concepts in IR spectroscopy
Infrared Photodissociation Spectroscopy of TM + (N 2 ) n (TM=V,Nb) Clusters E. D. Pillai, T. D. Jaeger, M. A. Duncan Department of Chemistry, University.
Ch11: Normal Modes 1. Review diagonalization and eigenvalue problem 2. Normal modes of Coupled oscillators (3 springs, 2 masses) 3. Case of Weakly coupled.
Frequency Calculations Lecture CompChem 3 Chemistry 347 Hope College.
Solving Vibrational Problems… So easy!! …right? How to model the potential? 9x9 matrix. Don’t screw up your partials!
California State University, Monterey Bay CHEM312
Side Chain Effect on IR Spectra of Heterogeneous Peptide Sequences. Theoretical Investigation of a Series of Tripeptides (AXA) Ahmed Lakhani. George A.
CHEM 344 Spectroscopy of Organic Compounds Lecture 2 6 th and 10 th September 2007.
The Electromagnetic Spectrum
Chapter 4 Two-Level Systems, Spin. Two-level systems Let us start with the simplest non-trivial state space, with only two dimensions Despite its simplicity,
ME 440 Intermediate Vibrations Th, April 2, 2009 Chapter 5: Vibration of 2DOF Systems © Dan Negrut, 2009 ME440, UW-Madison Quote of the Day: It is a miracle.
FAR-IR ACTION SPECTROSCOPY OF AMINOPHENOL AND ETHYLVANILLIN: EXPERIMENT AND THEORY Vasyl Yatsyna, Daniël Bakker*, Raimund Feifel, Vitali Zhaunerchyk, Anouk.
Introduction to Infrared Spectroscopy
CHAPTER 11 Alkenes; Infrared Spectroscopy and Mass Spectroscopy.
AAE 556 Aeroelasticity Lecture 21
Chapter 13 Structure Determination by Spectroscopy (I): IR
Dynamic Response of MDOF Structures
Consider the transition dipole matrix element for the vibrational part of a ro-vibrational transition of a polyatomic molecule. From a group theory point.
GOAL: a quantitative interpretation of the vibrational spectra
Multivariate Analysis: Theory and Geometric Interpretation
David W. McCamant Department of Chemistry, University of Rochester
Water Structure around Hydrophobic Solutes
Analytical methods Prepared By Dr. Biswajit Saha.
Ultrafast Proton Dynamics During Proton-Coupled-Electron-Transfer and Excited-State-Proton-Transfer Andrei Tokmakoff, Department of Chemistry, Massachusetts.
Chapter 4 Two-Level Systems.
The Electromagnetic Spectrum
AAE 556 Aeroelasticity Lecture 24
NMR Nuclear Magnetic Resonance Dr. A.G. Nikalje
Computation of Harmonic and Anharmonic Vibrational Spectra
Physics 319 Classical Mechanics
Introduction During the last years the use of Fourier Transform Infrared spectroscopy (FTIR) to determine the structure of biological macromolecules.
IR-Spectroscopy Atoms in a molecule are constantly in motion
Harmonic Oscillator.
Simple case: a diatomic with masses m1 and m2
Consider the H2 molecule. Now you replace one H atom with a
Department of Chemistry University of Kentucky
IR-Spectroscopy Introduction Theory Instrumentation Sample preparation
Vibrational Spectroscopy
Presentation transcript:

Dec YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of Normal Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free

Vibrational Spectroscopy Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free IR, RAMAN

(Normal) Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free 3506 cm cm cm -1 With Vibrational Frequency and Vibrational Force Constant, to describe the bond strength.

(Normal) Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Normal Modes are Delocalized: 1. Electronic Coupling 2. Mass Coupling Vibrational Eigenvalue Problem

Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Electronic Decoupling Diagonization of Force constant Matrix Mass Decoupling Local Modes are extracted from the Normal Modes expressed in internal coordinates. H Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, (2012)

Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Local Mode Vectors Local Mode Force Constant Local Mode Frequency Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, (2012)

Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free

Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Other Applications Strongest Bonds Hydrogen Bonding

Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Conclusion Originated from Intuition Tenable in Theory Powerful Tool

Thanks For Your Time. Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free