Flexible molecular systems studied by quantum chemistry and statistical mechanics
Quantum chemical and statistical mechanical methods are employed to study flexible molecular systems. Using quantum chemical methods it is demonstrated that the preference of the gauche conformation for 1,2-difluoroethane, predicted at the Hartree-Fock level, is due to a larger overlap between the singly occupied orbitals of the CFH2 radicals in the gauche conformation. The intermolecular water po