Electronic Structure Theory

Slides:

Advertisements

Similar presentations

Molecular Models. Methodology: Modify Wavefunction.

Advertisements

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 7.

20_01fig_PChem.jpg Hydrogen Atom M m r Potential Energy + Kinetic Energy R C.

Bonding Review -Define Ionic, and Covalent Bonding -Discuss ionic and covalent properties -Learn to draw Lewis Structures for Ionic and Covalent structures.

Bond Enthalpies Section 5.4. Introduction More Good Stuff For H 2 the thermochemical equation describing the bond enthalpy is: H 2(g) → 2H (g) ∆H θ =

20_01fig_PChem.jpg Hydrogen Atom M m r Potential Energy + Kinetic Energy R C.

Chemical Bonding Chapter 8 Covalent and Metallic Bonds Section 3.

The Bohr Model and Electron Dot Diagrams

CHM 101 INTRODUCTORY CHEMISTRY II Lecturers: Dr. Abayomi, Dr. Oluseyi & Ms. Adetunde PHYSICAL CHEMISTRY - ONE.

9-1 Copyright ©The McGraw-Hill Companies, Inc. Permission required for reproduction or display. Chapter 9 Models of Chemical Bonding.

Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species Katheryn Shi 1, Brent Wilson 2, Angela K. Wilson 3 1 TAMS, University of North.

CHM 101 – Chapter Eight Chemical Bonds, Lewis Structures & the Octet Rule Ionic Bonding Covalent Bonding Bond Polarity & Electronegativity Drawing Lewis.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 3.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory TSTC Session 9 1. Born-Oppenheimer.

Errors and Uncertainty Click to start 435.5g Question 1 Perform the indicated operation and give the answer to the appropriate accuracy. 451g – 15.46g.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Lecture Schedule 1.

Covalent Bonding Bond Lengths Bond Energies.  Not all chemical bonds have the same strength  vary based on atom combination and the amount of shared.

Periodic trends & Bonding (Ch 12 &13) 1. Fill in the following table: Property Trend Notes Size (radius) Ionization energy Electron affinity Electronegativity.

Frequency Calculations Lecture CompChem 3 Chemistry 347 Hope College.

Advanced Higher Chemistry Unit 2 Applications of Hess’s Law 2 Mean Bond Enthalpies.

Section 8.3 Bond Properties

Antal Zoltan-PhD candidate 6304-Computational Chemistry March 2010.

Scientific Method Biology Coach Kirkpatrick. Introduction  Science: A way to investigate.  Biology: The study of life.

What is the effect of bonding and structure on molecular properties?

Author: J R Reid Thermochemistry - Introduction Enthalpy (H) Exothermic Reactions Endothermic Reactions Reaction Profile Diagrams Using Δ H.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 8.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 5.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 6.

Bond Enthalpy Chem 12. The enthalpy change required to break a particular bond in one mole of gaseous molecules is the bond energy. H 2 (g) H (g) + 

Covalent Bonding in hydrogen chloride Click to continue.

Chapter Sixteen: Compounds  16.1 Chemical Bonds  16.2 Chemical Formulas  16.3 Molecules.

8.2 The Nature of Covalent Bonding > 1 Copyright © Pearson Education, Inc., or its affiliates. All Rights Reserved. Chapter 8 Covalent Bonding 8.1 Molecular.

0 Jack SimonsJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah Electronic Structure Theory Session 12.

 There is another way to calculate the heat of reaction, using bond enthalpies.  Bond enthalpy refers to the amount of energy stored in the chemical.

Molecular Orbital Theory Bonding Models: Lewis Structures and VSEPR Valence Bond (VB) or Localized Electron (LE) Theory Molecular Orbital (MO) Theory Bonding.

Electronic Structure Theory

Periodic Trends.

Forming New Substances

A PROTOCOL FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY

Molecular Models.

Computational Chemistry:

The Bohr Model and Electron Dot Diagrams

Covalent Bonding Bonding models for methane, CH4. Models are NOT reality. Each has its own strengths and limitations.

Chemical Bonding I: The Covalent Bond

RADICAL REACTION Radical reaction is homolytical reaction. When the bonds breaks and the atoms get one bonding electron each, the process is called homolysis.

Chemical Bonding Chapter 8

Bond enthalpies and mean bond enthalpies

Electronic Structure Theory

Bond Order, Length, and Energy

Ch 2 notes Honors Biology Book.

Electronic Structure Theory

Electronic Structure Theory

Chemical Bonding and VSEPR

Chemical Bonding Chapter 8

Chapter 8 Covalent Bonding 8.2 The Nature of Covalent Bonding

Chemistry 141 Wednesday, November 8, 2017 Lecture 27

NC Standards Students know atoms combine to form molecules by sharing electrons to form covalent or metallic bonds or by exchanging electrons to form ionic.

Lecture Presentation Unit 6: Chemical Bonding Day 2: Formal Charge, Resonance Structures, and Bond Enthalpy.

Electronic Structure Theory

Bond Length-Bond Energy Connection

Bond Energy 5.3.

Section 8.3 Bond Properties

Bond Enthalpy Chem 12.

Chemical Bonding Chapter 8

Chemical Bonding I: The Covalent Bond

NC Standards Students know atoms combine to form molecules by sharing electrons to form covalent or metallic bonds or by exchanging electrons to form ionic.

Energy Transfer in a Trapped Gas of NH Molecules Heather Lewandowski, JILA / Department of Physics, University of Colorado The process of breaking one.

Molecular Orbital Theory

Covalent Bonding Bonding models for methane, CH4. Models are NOT reality. Each has its own strengths and limitations.

1.2.6 Bond Enthalpies.

Presentation transcript:

Electronic Structure Theory Session 10 Jack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah

MPn energy errors (Hartrees) for the HF molecule at two bond lengths.

Error distribution (pm) in bond lengths with three basis sets and several methods compared to experimental bond lengths (line). Notice that systematic errors occur in some metods (e.g., HF) and that the range of errors varies with basis set size and with method for treating correlation.

Error distribution in bond angels (deg) relative to experimental values for three basis sets.

Error distribution in atomization energies (kJ/mol) Error distribution in atomization energies (kJ/mol). Notice that it is very difficult (large basis and sophisticated treatment of correlation is needed) to achieve better than +/- 50 kJ/mol.

Error distribution in CCSD(T) computed atomization energies (kJ/mol) for four basis sets with (dotted) and without (full) basis extrapolation. Notice that basis extrapolation helps, but it is good to use at least a QZ basis.

Error distribution in reaction enthalpies (kJ/mol) for five basis sets and various methods. Note that to get below +/– 40 kJ/mol requires inclusion of correlation and a TZ or larger basis.

Error distribution in CCSD(T) computed reaction enthalpies (kJ/mol) with (dotted) and without (solid) basis extrapolation. Notice that basis extrapolation helps for TZ and QZ bases.