© 1999 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - FS99

Specific, Online and Hands-On Exercises

Specific Exercise Materials

Geometry definition by way of internal coordinates.
Analytical properties of a Morse-type function etc.
Local and Global Minima etc.
Theoretical Level Dependency
WS98: Dipole Moment of Carbonmonoxide
WS98: Isomer Preference: Propene & Cyclopropene
WS99: Isomer Preference: 1,3- and 1,4-pentadiene (Martin in progress)
WS99: Isomer Preference: Acetonitrile vs Methylisonitrile (Susan in progress)
WS99: Inversion Barrier of Ammonia (Sundeep, in progress)
WS99: Rotational Barrier in Formamide (Iiris, in progress)
WS99: Formate Salts: Structure and Binding Energies
WS99: Properties of Pyridine-4-carbaldehyde (Steve, in progress)

Online Materials

CCL.NET - The Computational Chemistry List
Know your Greek Symbols: Zeta
The IRC Path of SN2(HO-anion,MeCl): IRC Path, Data, VRML World.
The Hammond Postulate illustrated: H-Abstractions from Methane
A collection of world wide web resources on Atomic Orbitals.
Nancy Vosnidou's Mathematica plots of hydrogenic, Slater, and Gaussian radial functions for 1s - 3d and her Overview of Pre-Exponential Functions of the radial functions of hydrogenic orbitals.
The Gaussian Basis Set Library at EMSL

Hands-on Exercises

Water Optimization at 6-31G**: Data and Log files.
Water Frequency Calculation at 6-31G**: Data and Log files.
Importance of polarization functions on H-atoms in acidic and hydridic compounds.
RHF/6-311G*: HF, HCl, LiH, NaH. RHF/6-311G**: HF, HCl, LiH, NaH.
HMO: ethene butadiene, hexatriene, octatetraene, decapentaene, C20H22 polyene
HMO: allyl cation, allyl radical, allyl anion
HMO: ethene, cyclobutadiene, benzene, cyclooctatetraene
HMO: cyclopentadienyl anion, benzene, tropylium cation
HMO: benzene condensed with 1 cyclobutadiene, ... with 2 CBs, ... with 3 CBs
HMO: Polycyclic Aromatic Hydrocarbons. Naphthalene, Anthracene, Tetracene
HMO: More Tetracene Isomers. [1,2]-Benzoanthracene, Tribenzobenzene, Fused naphthalenes, Pyrene
EHMO: Methane Orbitals, d(CH) = 1.113 Ang. MO 1 (-39.8199 eV), MO 2 (-22.5934 eV), MO 3 (-22.5928 eV), MO 4 (HOMO, -22.5924 eV), MO 5 (LUMO, +41.6948 eV).
CNDO: CNDO/1 or CNDO/2 in Gaussian? Compare the results for OH radical in the book with the following data. oh_cndo.com and oh_cndo.log. Compare the CNDO results to STO-3G data: oh_sto3g.com and oh_sto3g.log.
Properties: Ionization of formaldehyde. The HF/6-31G* outputs of formaldehyde and formaldehyde radical cation.