Slide 1 We claim – in our system all states are localized. Why? x  Slide 2 Few General Concepts The physical scene we would be interested in Slide 3 Z Creating electronic…

Slide 1 An Introduction to Molecular Orbital Theory Slide 2 Levels of Calculation Classical (Molecular) Mechanics quick, simple; accuracy depends on parameterization; no…

An Introduction to Computational Chemistry Computational Chemistry CHM 425/525 Fall 2011 Dr. Martin What is Computational Chemistry? Use of computers to aid chemical inquiry,…

An Introduction to Molecular Orbital Theory Levels of Calculation Classical (Molecular) Mechanics quick, simple; accuracy depends on parameterization; no consideration of…

125:583 Biointerfacial Characterization Introduction to Spectroscopy Sep 28, 2006 Oct 12, 16, 2006 Yves Chabal Departments of Chemistry and Chemical Biology, and Biomedical…

An Introduction to Computational Chemistry Computational Chemistry CHM 425/525 Fall 2011 Dr. Martin What is Computational Chemistry? Use of computers to aid chemical inquiry,…

Slide 1 We claim – in our system all states are localized. Why? x e Few General Concepts The physical scene we would be interested in Z Creating electronic continuity E…

1.POTENTIAL ENERGY SURFACE (PES) MOLECULAR GRAPHICS Presentation By S.Prasanth Kumar2. POTENTIAL ENERGY SURFACE (PES) 3. Wave function Describe the physical system Deals…