Torsional Energy

• Two new features

  • periodic
  • weak (Taylor expansion in f not appropriate)

• Fourier series

  • terms are included to capture appropriate minima/maxima
    depends on substituent atoms
    
    • e.g., ethane has three mimum-energy conformations
      • n = 3, 6, 9, etc.
      depends on type of bond
      • e.g. ethane vs. ethylene
    • usually at most n = 1, 2, and/or 3 terms are included

f

Previous slide

Next slide

Back to first slide

View graphic version