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Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules
Jean Demaison1, Natalja Vogt2, Agnès Perrin3
1Physique des Lasers, Atomes et Molécules, Université de Lille, Bât. P5, CEDEX, 59655 Villeneuve d'Ascq, France.
Abstract:
The Born-Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality. The semiexperimental structure of propane was also determined from the ground state rotational constants corrected for rovibrational corrections calculated at the MP2 level of theory. Structural comparisons are made with other molecules and are discussed in terms of the quantum theory of atoms in molecules.
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