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Atkins & de Paula: Physical Chemistry 10e

Molecular modelling problems

These molecular modelling problems have been designed for use with the Spartan Student™ software. However they can also be completed using any modelling software programme that allows Hartree-Fock, density functional, and MP2 calculations.

  • Part A (PDF, Size: 491KB)
    • Structure and vibrational spectra

  • Part B (PDF, Size: 421KB)
    • Molecular stabilities and reaction energies

  • Part C (PDF, Size: 308KB)
    • Molecular orbitals and orbital energies

  • Part D (PDF, Size: 191KB)
    • Electron spin densities

  • Part E (PDF, Size: 310KB)
    • Atomic charges and electrostatic potential maps

  • Part F (PDF, Size: 317KB)
    • Transition states and activation energies

  • Part G (PDF, Size: 252KB)
    • Flexible molecules