Chemistry 518: MgO nanoclusters

Slides:

Advertisements

Similar presentations

Introduction to Computational Chemistry NSF Computational Nanotechnology and Molecular Engineering Pan-American Advanced Studies Institutes (PASI) Workshop.

Advertisements

Molecular Models. Methodology: Modify Wavefunction.

(4C) N1 O2 O3 O4 O5 O6 H14 H13 H7 H8 H9 H10 H11 H12 (4F) N1 O2 O3 O4 O5 O6 H13 H14 H7 H8 H9 H10 H11 H12 Supplementary Figure1. Calculated structures of.

Bare Surface Tension and Surface Fluctuations of Clusters with Long–Range Interaction D.I. Zhukhovitskii Joint Institute for High Temperatures, RAS.

Potential Energy Surface. The Potential Energy Surface Captures the idea that each structure— that is, geometry—has associated with it a unique energy.

Force Field of Biological System 中国科学院理论物理研究所张小虎研究生院《分子建模与模拟导论》课堂 2009 年 10 月 21 日.

Screening of Water Dipoles inside Finite-Length Carbon Nanotubes Yan Li, Deyu Lu,Slava Rotkin Klaus Schulten and Umberto Ravaioli Beckman Institute, UIUC.

Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.

Molecular Modeling of Crystal Structures molecules surfaces crystals.

Molecular Simulation. Molecular Simluation Introduction: Introduction: Prerequisition: Prerequisition: A powerful computer, fast graphics card, A powerful.

Geometry Optimization Pertemuan VI. Geometry Optimization Backgrounds Real molecules vibrate thermally about their equilibrium structures. Finding minimum.

ReaxFF for Vanadium and Bismuth Oxides Kim Chenoweth Force Field Sub-Group Meeting January 20, 2004.

Calculating Molecular Properties

Molecular Modeling Part I Molecular Mechanics and Conformational Analysis ORG I Lab William Kelly.

Objectives of this course

Computational Chemistry, WebMO, and Energy Calculations

Which method? We’re using Density Functional Theory (DFT) as it gives us the most accurate results for transition metals in the least amount of time.

Ab Initio Calculations of the Ground Electronic States of the C 3 Ar and C 3 Ne Complexes Yi-Ren Chen, Yi-Jen Wang, and Yen-Chu Hsu Institute of Atomic.

IR spectroscopy of first-row transition metal clusters and their complexes with simple molecules FELIX facility, Radboud University Nijmegen, the Netherlands.

Chem 1140; Molecular Modeling Molecular Mechanics Semiempirical QM Modeling CaCHE.

Rate Theories of elementary reaction. 2 Transition state theory (TST) for bimolecular reactions Theory of Absolute reaction Rates Theory of activated.

Modelling Metal Foam Formation in Helium Nanodroplets David McDonagh, The Centre for Interdisciplinary Science Project Supervisor: Professor Andrew Ellis,

Vibrational and Geometric Structures of La 3 C 2 O and La 3 C 2 O + from MATI Spectra and ab initio Calculations Mourad ROUDJANE, Lu WU, and Dong-Sheng.

Comparative Study of Three Methods of Calculating Atomic Charge in a Molecule Wanda Lew Heather Harding Sharam Emami Shungo Miyabe San Francisco State.

Computational and Experimental Structural Studies of Selected Chromium(0) Monocarbene Complexes Marilé Landman University of Pretoria 1.

Applications I: Partial Charges and Potential Energy Surface Scans Lecture CompChem 5 Chemistry 347 Hope College.

Úvod do tímového projektu Peter Ballo Katedra fyziky Fakulta elektrotechniky a informatiky.

©2013, Jordan, Schmidt & Kable Lecture 15 Lecture 15 Density Functional Theory & Potential Energy Surfaces Chemistry = f(x 1,y 1,z 1,…x N,y N,z N )

ChE 553 Lecture 4 Models For Physisorption And Chemisorption I 1.

MODELING MATTER AT NANOSCALES 3. Empirical classical PES and typical procedures of optimization Classical potentials.

ELECTRONIC STRUCTURE OF MATERIALS From reality to simulation and back A roundtrip ticket.

Theoretical Investigation of the M + –RG 2 (M = Alkaline Earth Metal; RG = Rare Gas) Complexes Adrian M. Gardner, Richard J. Plowright, Jack Graneek, Timothy.

Covalent Bonding Chapter 6 Section 1. Covalent Bonds Ionic bond – transfer of e- Ionic bond – transfer of e- Covalent bond – a bond formed when atoms.

© Alejandro Strachan – Binding Curves for H2 and He2 Online simulations via nanoHUB: Binding curves for H 2 molecule In this tutorial: Density functional.

Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO HF G Projects – Intermediates in oxidation of.

Frequency Calculations Lecture CompChem 3 Chemistry 347 Hope College.

LITERATURE SEARCH ASSIGNMENT A) Properties of diatomic molecules A diatomic molecule is a molecule composed of two atoms. For homonuclear diatomics the.

Infrared Spectra of Chloride- Fluorobenzene Complexes in the Gas Phase: Electrostatics versus Hydrogen Bonding Holger Schneider OSU International Symposium.

Section 3: Molecular Geometry.  Multiple Bonds – occur in covalent compounds when atoms share more than one pair of electrons  Double Bond – atoms share.

Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2 By: Meghan Moloney Mentor: Dr. Jean M. Andino Space Grant Symposium April.

Claudia Ambrosch-Draxl Institute for Theoretical Physics University Graz Forces and Phonons within WIEN2k.

HOW DOES SCANDIUM ATOM BIND TO 1-PHENYL NAPHTHALENE? BRADFORD R. SOHNLEIN, JASON F. FULLER, AND DONG-SHENG YANG University of Kentucky Lexington, KY

Developing a Force Field Molecular Mechanics. Experimental One Dimensional PES Quantum mechanics tells us that vibrational energy levels are quantized,

Main Title Manori Perera 1 and Ricardo Metz University of Massachusetts Amherst 64 th International Symposium on Molecular Spectroscopy June 25th, 2009.

PULSED-FIELD IONIZATION ELECTRON SPECTROSCOPY OF LANTHANIDE (Gd, Lu) BENZENE COMPLEXES M. ROUDJANE, S. KUMARI and D.-S. YANG University of Kentucky Lexington,

John Herbert Department of Chemistry The Ohio State University Anion–water vs. electron–water hydrogen bonds 61 st Molecular Spectroscopy Symposium 6/23/06.

Advanced methods of molecular dynamics 1.Monte Carlo methods 2.Free energy calculations 3.Ab initio molecular dynamics 4.Quantum molecular dynamics 5.Trajectory.

Vibronic Perturbations in the Electronic Spectrum of Magnesium Carbide Phalgun Lolur*, Richard Dawes*, Michael Heaven + *Department of Chemistry, Missouri.

Thermal Conduction in Metals and Alloys Classical Approach From the kinetic theory of gases ) where, l is mean free path.

Lecture 12. Potential Energy Surface

ENERGY & THE 1 st LAW OF THERMO. 1 st Law : concerning quantity of energy Energy is conserved (Amount of energy is constant, but can change forms) (e.g.

ReaxFF for Vanadium and Bismuth Oxides

Molecular Models.

Online simulations via nanoHUB: The O2 molecule and spin

Chemistry 141 Monday, November 27, 2017 Lecture 33 Pi bonding and MOs

H2 Dissociation Curve. Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004.

Applications II: Bond Orders, Isodesmic Reactions, IRC Scans

Atomistic simulations of contact physics Alejandro Strachan Materials Engineering PRISM, Fall 2007.

Atomistic materials simulations at The DoE NNSA/PSAAP PRISM Center

The Protonation State of the Glu-71/Asp-80 Residues in the KcsA Potassium Channel: A First-Principles QM/MM Molecular Dynamics Study Denis Bucher, Leonardo.

Vibrational Spectroscopy and Gas-Phase Thermochemistry of the Model Dipeptide N-Acetyl Glycine Methyl Amide International Symposium of Molecular Spectroscopy.

Einstein Model of Solid

§9.7 Transition state theory (TST)

Masoud Aryanpour & Varun Rai

Modified by Jed Macosko

Symmetry of lattice vibrations

Molecular simulation methods

Wafaa Fawzy Murray State University (MSU)

Ultrafast Infrared Spectroscopy as a Probe of Molecular Dynamics: A Molecular Modeling Study Christopher P. Lawrence, Department of Chemistry, Grand Valley.

Materials Oriented Modelling - Catalysis and Interactions in Solid and Condensed Phases Stockholm, Sweden on 28 June - 1 July, 2009.

Presentation transcript:

Chemistry 518: MgO nanoclusters November 24, 2018 UofA

Phase 1 The Objective of this assignment is to reproduce the results from : The authors use a HF level of theory to optimize the geometries and get energies with 6-31G*. Additionally they compare the results to HF+MP2 theory (not shown in this presentation). November 24, 2018 UofA

Mg2O2 Mg2O2 2(b)HF=-548.9231 2(a)HF=-548.9092 R(A) Cluster(a) 1.831 Cluster(b) 1.8438 November 24, 2018 UofA

Mg3O3 Mg3O3 Constrained angles (3a) HF = - 823.4677 (3b_1) HF= -823.5138 (3b_2) HF=-823.5297 R(A) R(A)_1 R(A)_2 Cluster(a) 1.87 Cluster(b) 1.78 1.817 November 24, 2018 UofA

Mg4O4 Mg4O4 Constrained angles (4a)HF= -1098.1223 (4b_1) HF= -1098.0851 (4b_2) HF=-1098.1014 R(A) R(A)_1 R(A)_2 Cluster(a) 1.93 Cluster(b) 1.80/1.79 1.806 November 24, 2018 UofA

Mg6O6 (6b)HF= -1647.3454 R(A) R(A)_1 (constrain) Cluster(a) 1.94 Cluster(b) 1.90 and 1.98 November 24, 2018 UofA

HF+MP2 comparison HF+MP2 (Recio et al.) HF+MP2 (a,b structures) Mg2O2 -549.3585/ -549.3735 -549.3318/-549.3768 Mg3O3 -824.1464/-824.1790 -824.1481/-824.1801 Mg4O4 -1099.0138/-1098.9685 -1099.0139/-1098.9800 Mg6O6 -1648.6536/-1648.6748 -1648.6535/-1648.6698 November 24, 2018 UofA

Compare more clusters with HF Compare HF+MP2 results Found that the geometries were constrained! Not true optimized geometry. Very good agreement in energies and bond lengths of constrained geometries. To Do: Compare more clusters with HF Compare HF+MP2 results Produce potential energy surfaces for MgO clusters with different coordination numbers. Search literature for non-stoichiometric MgO clusters. November 24, 2018 UofA

Phase 2: Motivation Use 1st principles to capture the effect of enviroment on electron density per atom. Parameterize results into an interatomic potential for classical Non- Equilibrium Molecular Dynamics. Enviromentally Dependent Dynamic Charge (EDD-q) Model Embedding term Pair-wise interaction Columbic interaction Most important aspect is to determine the effective charge ,q ,on an atom as a function of nearest neighbors bond length and angles. November 24, 2018 UofA

Cluster Set Choose set of clusters with different coordination Mg2O2 Level of Theory : B3LYP Basis Set : 6-311(d) Type of Run: Geometry Optimization and Frequency analysis Optimized structures are compared to literature Vibrational modes are identified as deforming paths Collected data is Mulliken atomic charge as a function of changing variable (bond,angle,dihederal). November 24, 2018 UofA

Mg2O2 Potential Energy Scan x1: Mg-O bond x2: Mg-O-O angle November 24, 2018 UofA

Mg2O2 – Vibrational Mode : 273.63 cm-1 November 24, 2018 UofA

Mg2O2 – Vibrational Mode: 666.23 cm-1 November 24, 2018 UofA

Mg2O2 – Vibrational Mode: 656.82 cm-1 November 24, 2018 UofA

Thank You ! Questions? November 24, 2018 UofA