3 research outputs found
Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters
We report on the structures of aluminum hydrides derived from a tetrahedral
aluminum Al4 cluster using ab initio quantum chemical calculation. Our
calculation of binding energies of the aluminum hydrides reveals that stability
of these hydrides increases as more hydrogen atoms are adsorbed, while
stability of Al-H bonds decreases. We also analyze and discuss the chemical
bonds of those clusters by using recently developed method based on the
electronic stress tensor.Comment: 15 pages, 7 figures, published online, International Journal of
Quantum Chemistr
A Theoretical Study on a Reaction of Iron(III) Hydroxide with Boron Trichloride by Ab Initio Calculation
We investigate a reaction of boron trichloride (BCl3) with iron(III)
hydroxide (Fe(OH)3) by ab initio quantum chemical calculation as a simple model
for a reaction of iron impurities in BCl3 gas. We also examine a reaction with
water. We find that compounds such as Fe(Cl)(OBCl2)2(OHBCl2) and
Fe(Cl)2(OBCl2)(OHBCl2) are formed while producing HCl and reaction paths to
them are revealed. We also analyze the stabilization mechanism of these paths
using newly-developed interaction energy density derived from electronic stress
tensor in the framework of the Regional DFT (Density Functional Theory) and
Rigged QED (Quantum ElectroDynamics).Comment: 21 pages, 12 figure
Electronic stress tensor analysis of hydrogenated palladium clusters
We study the chemical bonds of small palladium clusters Pd_n (n=2-9)
saturated by hydrogen atoms using electronic stress tensor. Our calculation
includes bond orders which are recently proposed based on the stress tensor. It
is shown that our bond orders can classify the different types of chemical
bonds in those clusters. In particular, we discuss Pd-H bonds associated with
the H atoms with high coordination numbers and the difference of H-H bonds in
the different Pd clusters from viewpoint of the electronic stress tensor. The
notion of "pseudo-spindle structure" is proposed as the region between two
atoms where the largest eigenvalue of the electronic stress tensor is negative
and corresponding eigenvectors forming a pattern which connects them.Comment: 22 pages, 13 figures, published online, Theoretical Chemistry
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