We developed a full variational molecular orbital method by which centers and exponents in a Gaussian-type function basis set are optimized automatically, as well as the molecular orbital coefficients. In the present study, we observed the behavior of wave functions with flexible basis functions for fictitiously changing the electron mass to examine the flexibility of the method. We performed two types of computational scientific simulations by decreasing and increasing the electron mass. First, we demonstrated electron transfer together with the basis function on a computer. Second, we studied the change of the wave function of the electron from delocalized to localized by increasing its mass. As test models, we used a Li-...H+ system for the first simulation, and an H2+ ion having a symmetrical potential for the second simulation.
HF/6-311G** and B3LYP/6-311G** calculations of tetrachlorodibenzo-p-dioxins (TCDDs) predicted that the lowest-energy isomer is not the most toxic 2, 3, 7, 8-TCDD isomer but l, 3, 6, 8-TCDD. This is contrary to the AM1 and PM3 predictions which are used for the elucidation of the isomer distribution of the TCDD homologue in combustion-derived samples.
The catalytic behavior of inorganic acid, H2SO4, in Beckmann rearrangement of cyclohexanone oxime toε-caprolactam was studied by means of density functional theory calculation. It was suggested that the superiority of H2SO4 as acid catalyst is due to its both donor and acceptor ability of proton. By this function of H2SO4 the Beckmann rearrangement catalyzed by H2SO4 completed through simple reaction coordinate.