Dr. Rainer Glaser's
Quantum-Mechanical Intrinsic Reaction Paths Gallery

The QM-IRC Gallery: Goal | Audience | Possible Uses.

Information Provided for Each Reactions: Lewis Structure Reaction Diagram | Potential Energy Diagram | Structures (Minima, Transition States, IRC Path) | Reaction Animation in 3D | Computed Energies (all structures) | Output files (selected reactions) | Literature.

Theoretical Background: Potential Energy Surfaces | Potential Energy Diagram | Intrinsic Reaction Paths | Quantum-Mechanical Procedures | Atomic Orbitals and Basis Sets.

Reaction #1: IRC Path | Data | VRML World
The SN2 Reaction: Hydroxide Attacks Methylchloride

Ab Initio Theoretical Level: MP2(full)/6-311+G**

Reaction #2: IRC Path | Data
The SN1 Reaction: Ionization of Tropylium Chloride (equa. & axial)

Ab Initio Theoretical Level: MP2(full)/6-31+G*

Reaction #3: IRC Path | Data
The SN2 Identity Reaction: Dinitrogen and Methyldiazonium Ion

Ab Initio Theoretical Level: MP2(full)/6-31G*