A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

The use of ab initio calculation for materials design is an interdisciplinary research that bridges between computational physics and applied physics. It will become indispensable for future generations in the 21st century where there will be a major shift in the structure of industry as industrialized societies evolve into information societies. Based on the successful application of materials...

In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are Ðrst generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method...

Articles you may be interested in First-principle calculation and assignment for vibrational spectra of Ba(Mg1/3Nb2/3)O3 microwave dielectric ceramic J. Melting of-Al2O3 and vitrification of the undercooled alumina liquid: Ab initio vibrational calculations and their thermodynamic implications Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel

By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initi...

Recently, we introduced a new density-functional theory ~DFT! approach for the calculation of NMR shielding constants. First, a hybrid DFT calculation ~using 5% exact exchange! is performed on the molecule to determine Kohn–Sham orbitals and their energies; second, the constants are determined as in nonhybrid DFT theory, that is, the paramagnetic contribution to the constants is calculated from...

Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configurati...

The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a...

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...