Molecular Models.

Slides:

Advertisements

Similar presentations

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

Advertisements

MO Diagrams for More Complex Molecules

Introduction to Møller-Plesset Perturbation Theory

Molecular Models. Methodology: Modify Wavefunction.

Quantum Mechanics Calculations II Apr 2010 Postgrad course on Comp Chem Noel M. O’Boyle.

ChE 452 Lecture 16 Quantum Effects In Activation Barriers 1.

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

Statistical Mechanics and Multi- Scale Simulation Methods ChBE Prof. C. Heath Turner Lecture 03 Some materials adapted from Prof. Keith E. Gubbins:

Chapter 3 Electronic Structures

Chemistry 6440 / 7440 Semi-Empirical Molecular Orbital Methods.

Computational Chemistry

Molecular Modeling: Semi-Empirical Methods C372 Introduction to Cheminformatics II Kelsey Forsythe.

Types of Symmetry in Molecules 1. axis of symmetry (C n ) 2. plane of symmetry (  ) 3. center of symmetry (i) 4. improper axis of symmetry (S n ) “Wavefunctions.

The Hartree-Fock-Roothaan Method. Variational Principle.

1 The Quantum theory and the electronic structure of atoms.

Valence Bond Theory and Molecular Orbital Theory

An Introduction to Molecular Orbital Theory. Levels of Calculation Classical (Molecular) Mechanics quick, simple; accuracy depends on parameterization;

Computational Chemistry

Molecular Modeling: Semi-Empirical Methods C372 Introduction to Cheminformatics II Kelsey Forsythe.

Atomic units The atomic units have been chosen such that the fundamental electron properties are all equal to one atomic unit. (me=1, e=1, = h/2 = 1,

You will learn how to write:

Statistical Mechanics and Multi- Scale Simulation Methods ChBE Prof. C. Heath Turner Lecture 07 Some materials adapted from Prof. Keith E. Gubbins:

The particle model, the kinetic molecular theory and Changes of State Matter, Continued.

PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.

Chemistry 700 Lectures. Resources Grant and Richards, Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian Inc., 1996)

Basis The concept of a basis is critical for quantum chemistry. We can represent any wavefunction using the basis of our choice. The basis we choose is.

Quantum Methods For Adsorption

Electron Configuration

Molecular quantum mechanics - electron has cartesian and spin coordinates one electron functions one electron functions - no spin operator in electronic.

Molecular Orbitals of Heteronuclear Diatomics The molecular orbitals of heteronuclear diatomics (HF, CO, CN -, etc.) can be predicted using the same principles.

Please close eyes 3s Na I Br (-12.5 eV) Cl (-13.7 eV) F (-18.6 eV) F -

This is so WRONG! eV -40 eV eV.

$100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300.

Ch.1. Elementary Quantum Chemistry

Computational chemistry May Computer & chemistry.

Isomerism & Crystal Field Theory Chapter 24 – Lecture 3

Autumn The best available balances can weigh amounts as small

Structure of Presentation

MO Diagrams for More Complex Molecules

This is so WRONG! eV eV -40 eV.

Lecture 25 Molecular orbital theory I

Ligand Field Theory: σ Bonding

Main Developers of MO Theory:

An Introduction to Molecular Orbital Theory

Molecular Models.

Computational Chemistry:

Quantum Chemistry Describes the placement of the electrons in an atom by using the four Quantum Numbers: n or Energy Level: as the atom becomes larger,

For copyright notice see final page of this file

Ĥ  = E  Quantum Mechanics and Atomic Orbitals Bohr and Einstein

Electronic Structure of Atoms

Mix and Match the orbitals!

The Quantum View of the Atom

Dr. Pandit Khakre Asst. Prof Mrs. K.S.K. College, Beed.

Warm-Up UV Radiation is always emitted when an electron falls back to which energy level? What color of light is emitted when an electron falls from.

Warm-Up #2-5 are from quantum # notes

Electronic Structure Theory

Character Tables for Point Groups

Experiments show O2 is paramagnetic

X y z (1s + 1s) σ.

حددي الشوارع الرئيسية و الثانوية ؟؟

We do not know the detailed pathway of an electron.

You will learn how to write:

Quantum Numbers: specify the properties of atomic orbitals and their electrons.

Chapter 7 The Quantum-Mechanical Model of the Atom

Notes (on your template)

Last hour: Hartree-Fock Self-Consistent Field (HF-SCF) Method

Additional Quantum-based Methods

Louisiana Superdome, New Orleans

QUANTUM MECHANICAL MODEL

Molecular Orbital Theory

Presentation transcript:

Molecular Models

Theory: Hamiltonian

Theory: Energy 1 Hartree= 627 kcal/mol Term Value (hartrees) % Total Kinetic E 99.85594 -100% N-E Attraction -250.58398 251% E-E Repulsion (+Exchange) 45.49697 -46% N-N Repulsion 5.22817 -5% Total -100.00290 100 1 Hartree= 627 kcal/mol

Theory: Wavefunction

Approximations:Huckel MO

Approximations:Semi-empirical Methods CNDO NNDO

Approximations:Wavefunction AO Type Functional Forms s e-ar2 Px x e-ar2 Py y e-ar2 Pz z e-ar2 dx2 x2 e-ar2 dy2 y2 e-ar2 dz2 z2 e-ar2 dxy xy e-ar2 dxz xz e-ar2 dyz yz e-ar2

Computation: Basis Set # functions STO-3G 5 6-31G 9 6-311G 13 3-21G 6-31G* 15 6-311G* 18* 4-31G 6-31+G* 19 6-311+G* 22*

Computation: Electron Correlation

HT EHT CNDO MINDO NDDO MNDO HF Conclusion HT EHT CNDO MINDO NDDO MNDO HF Completeness