F. Hirota

Ab initio study on the charge-transfer complexes of boron trihalide with ammonia, trimethylamine, phosphine and trimethylphosphine

Abstract The charge-transfer complexes between the donors DX 3 (D = N or P, X = H of CH 3 ) and the acceptors AY 3 (A = B, Y = H or halogen) were studied by ab initio calculation. The optimized structures of these complexes were almost in agreement with the experiments. Good correlation was found between the D-A distances and the formation energy of the complexes and the structural changes of the acceptors and donors by the complex formation were found to be deeply related to the charge transfer.

High-energy electron scattering by diborane

Differential cross sections have been measured for high-energy electron scattering from diborane. The effect of chemical binding was seen by comparing experiment with the calculation for an independent-atom model. An ab initio molecular calculation of the elastic scattering was in good agreement with the experiment, and thus the proportion of the electron distribution involved in the chemical binding was estimated.

Ab initio study on the AlOH/HAlO system

Abstract The structure of the AlOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis sets are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163°. The potential energy curve for H rearrangement from HAlO to AlOH is calculated along with the vibrational frequencies and intensities. The stabilization energy due to bending of the AlOH angle is small in comparison with the zero-point vibrational energy of the bending mode. The experimental average structure of AlOH is expected to be linear.

Quantum chemistry literature data base — Bibliography of ab initio calculations for 1981

Abstract This is the 1981 update of the book “Quantum Chemistry Literature Data Base—Bibliography of ab initio Calculations for 1978–1980”. It contains about 1300 literature references published in 1981 on ab initio calculations. In addition, the compound index includes references to the recently published.“Carnegie-Mellon Quantum Chemistry Archive, Second Edition”.

The CH bond dissociation energies of polycyclic aromatic hydrocarbons

Abstract PM3 molecular orbital calculations were carried out to estimate CH bond dissociation energies (CH BDEs) for thirteen polycyclic aromatic hydrocarbons (PAHs). It was found that the CH BDE depends only slightly on the position in the molecule. The half-occupied orbital at the radical center or the dehydrogenation site tends to acquire the maximum degree of π character by taking a quasi-linear geometry with shortened CC bonds. It seems likely that a small variation in the CH BDE is primarily determined by the local structure near the dehydrogenation site. A solo hydrogen is a hydrogen atom bonded to the carbon atom with no adjacent CH bonds. This type of hydrogen atom is a little more reluctant to dissociate than others, possibly because carbon atoms to which they are bonded are constrained by two adjacent benzene rings.

Ab initio MO study of the geometries of four-coordinated zinc, copper and nickel acetylacetone complexes

Abstract Ab initio SCF MO calculations on the four-coordinated acetylacetone complexes of Zn(II), Cu(II) and Ni(II) have indicated that the conformation of the Zn complex is tetrahedral and those of the Cu and Ni complexes are square-planar which is in agreement with the experimental results. The metal—oxygen bond is predominantly ionic, and the main factor determining the conformation of the complexes is the interaction between the positive holes in the metal d shell and the negative charges on the oxygen ligand atoms.

Quantum chemistry literature data base supplement 5 bibliography of ab initio calculations for 1985

Abstract This is Supplement 5, i.e., the 1985 update of the book “Quantum Chemistry Literature Data Base—Bibliography of ab initio Calculations for 1978–1980”. It contains 1781 literature references on ab initio calculations published mostly in 1985.

Photoionization cross sections of N2 AND O2 in the static approximation

Abstract The photoionization cross sections and the asymmetry parameters for the outer valence orbitals of N 2 and O 2 have been calculated for the UV region. The static potential of residual ions was used to determine the continuum wavefunction. The coupled equations for the partial waves are solved numerically.

Quantum chemistry literature data base supplement 7 bibliography of ab initio calculation for 1987 : The quantum chemistry group:

Abstract This is Supplement 7, i.e., the 1987 update of the book “Quantum Chemistry Literature Data Base—Bibliography of ab initio Calculations for 1978–1980”. It contains 1847 literature references on ab initio calculations published mostly in 1987.