The electronic structure of difluoromethane: ab initio studies in several basis sets and semiempirical calculations
Abstract
LCAO–MO–SCF calculations have been carried out on the difluoromethane molecule, CH2F2, by use of the following basis sets: (31/31/1), (31/31/2), (52/52/2), (52/52/3), (52/73/3), (73/52/3), and (73/73/3), with these orbital listings being in the order of (C/F/H)[the notation (ab/cd/e) corresponds to the assignment of a 1s and b 2p atom-optimized Gaussian-type orbital-exponents to the carbon, c 1s and d 2p to each of the identical fluorine atoms, and e 1s to each of the identical hydrogens]. In addition, CNDO, INDO, and extended Hückel calculations have also been done for this molecule and the energies have been compared to a near-Hartree–Fock Gaussian calculation. Total energies, orbital energies, correlation-corrected binding energies, electron-population analyses, and various physical properties calculated from these wave-functions are compared for the various basis sets. Three-dimensional, electron-density, cross-sectional plots are presented.