Chapter 2
Getting Started with Calculations
molecules
videos & enlarged images
cvd alternate images
TEXT DISCUSSION
closed vs. open shell orbital occupancies
formaldehyde HOMO
formaldehyde LUMO
GaussView atomic charge display
WebMO MO display
EXAMPLE 2.1: FORMALDEHYDE ENERGY, MOLECULAR ORBITALS & ATOMIC CHARGES
formaldehyde
HOMO & LUMO of formaldehyde and ethylene
EXAMPLE 2.2: COMPARING FORMALDEHYDE AND ACETONE
acetone
formaldehyde
dipole moment vectors: formaldehyde and acetone
EXAMPLE 2.3: 1,2-DICHLORO-1,2-DIFLUOROETHANE CONFORMER ENERGIES
1,2-dichloro-1,2-difluoroethane
dipole moment vector: RR form of 1,2-dichloro-1,2-difluoroethane
stereoisomers of 1,2-dichloro-1,2-difluoroethane
EXAMPLE 2.4: COMPARING CANONICAL & BIORTHOGONALIZED ORBITALS
iron oxide cation
singly-occupied MOs in 3 substituted ethene radicals
EXAMPLE 2.5: SPIN POLARIZATION IN HETEROSUBSTITUTED ETHENE RADICALS
ethene
singly-occupied MOs in 5 substituted ethene radicals
EXAMPLE 2.6: FORMALDEHYDE OPTIMIZATION & FREQUENCY CALCULATION
EXAMPLE 2.7: CLEANING VS. OPTIMIZING ANILINE
α-tocopherol
aniline
GV’s Dihedral Angle SmartSlide
EXAMPLE 2.8: ACETALDEHYDE/OXIRANE ISOMERIZATION ENERGY
EXAMPLE 2.9: QM:QM CALCULATIONS ON TWO VITAMIN E STRUCTURES
EXERCISE 2.1: COMPARING ETHYLENE AND FORMALDEHYDE
EXERCISE 2.2: OPTIMIZING CHROMIUM HEXACARBONYL
EXERCISE 2.3: ATOMIC CHARGE ANALYSIS FOR DIZINCOCENE
EXERCISE 2.4: COMPARING ETHYLENE AND FLUOROETHYLENE
EXERCISE 2.5: TWO MORE HETEROSUBSTITUTED ETHENE RADICALS
EXERCISE 2.6: THE GROUND STATE OF O2
EXERCISE 2.7: ONIOM CALCULATIONS ON VITAMIN E-RELATED MOLECULES
ADVANCED EXAMPLE 2.10: OXYGEN STABILITY CALCULATIONS
ADVANCED EXERCISE 2.8: OZONE WAVEFUNCTION STABILITYON STABILITY
ADVANCED EXERCISE 2.9: BOND ENTHALPIES OF SECOND AND THIRD ROW HYDRIDES
electrostatic potential-mapped isodensities for hydride compounds
