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The contribution of internal rotation to the thermal correction of Gibbs free energy (ΔG) is estimated using the quantum pendulum model (QPM) to solve the characteristic Schrödinger equation. The procedure is applied to theoretical prediction of conformational population of 1,2-difluorethane (1,2-DFE) and 1,2-dichloroethane (1,2-DCE) molecules. The predicted population for the anti form was 37% and...
In this paper we present an investigation of the influence of the thermal correction on the conformational population for the boat-chair (BC) and CROWN forms of the cyclooctane molecule, calculated using quantum mechanical ab initio Hartree-Fock (HF), MP2, MP4SDQ, CCSD and density functional methods (B3LYP, BLYP, BP86) in conjunction with various basis sets. A previous experimental gas phase electron...
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