The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree-Fock (HF) method and the second-order Møller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H2CO, propanol, CH3CH2CHO, pivalaldehyde, (CH3)3CCHO, butanal, CH3CH2CH2CHO, acetaldehyde, CH3CHO, 2-butanone, CH3CH2COCH3, trifluoromethylbenzene, C7H5F3, cyclohexanone, C6H10O, acetone, CH3COCH3, cyclopentanone, C5H8O, cyclobutanone, C4H6O, methylacrylonitrile, CH2CCH3CN, acrylonitrile, CH2CHCN, acetonitrile, CH3CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry