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

formaldehyde

EXAMPLE 2.7: CLEANING VS. OPTIMIZING ANILINE

α-tocopherol
aniline
GV’s Dihedral Angle SmartSlide

EXAMPLE 2.8: ACETALDEHYDE/OXIRANE ISOMERIZATION ENERGY

acetaldehyde
ethylene oxide

EXAMPLE 2.9: QM:QM CALCULATIONS ON TWO VITAMIN E STRUCTURES

α-tocopherol
DHBF

EXERCISE 2.1: COMPARING ETHYLENE AND FORMALDEHYDE

ethylene
formaldehyde

EXERCISE 2.2: OPTIMIZING CHROMIUM HEXACARBONYL

chromium hexacarbonyl

EXERCISE 2.3: ATOMIC CHARGE ANALYSIS FOR DIZINCOCENE

dizincocene

EXERCISE 2.4: COMPARING ETHYLENE AND FLUOROETHYLENE

fluoroethylene

EXERCISE 2.5: TWO MORE HETEROSUBSTITUTED ETHENE RADICALS

allyl radical
vinoxy radical

EXERCISE 2.6: THE GROUND STATE OF O2

oxygen molecule

EXERCISE 2.7: ONIOM CALCULATIONS ON VITAMIN E-RELATED MOLECULES

DHBF

ADVANCED EXAMPLE 2.10: OXYGEN STABILITY CALCULATIONS

oxygen molecule

ADVANCED EXERCISE 2.8: OZONE WAVEFUNCTION STABILITYON STABILITY

ozone

ADVANCED EXERCISE 2.9: BOND ENTHALPIES OF SECOND AND THIRD ROW HYDRIDES

electrostatic potential-mapped isodensities for hydride compounds

ADVANCED EXERCISE 2.10: BUTANE ENTHALPY OF ISOMERIZATION

butane

ADVANCED EXERCISE 2.11: MALONALDEHYDE OPTIMIZATION

malonaldehyde

ADVANCED EXERCISE 2.12: THE PO BOND LENGTH: THE BASIS SET LIMIT

phosophorus monoxide

ADVANCED EXERCISE 2.14: CPU USAGE BY PROBLEM SIZE

alanine