A model of the solid state of formamide is constructed by optimizing a central molecule in an elect rostat ic field of the proper symmetry. Attent ion is paid to the way the electrostat ic charges are obtained. Point charges obtained from a Mulliken population analysis yield a final set of atomic charges in the central molecule that agree reasonably well with those obtained experimentally af te...

The present study deals with the solvent effect on the electronic spectra of 2,4-dihydroxy-5fluoropyrimidine i.e, the effect of polar solvents are ethanol, methanol, and water has been studied on the electronic transitions of the title molecule both experimentally and theoretically. The homo lumo analysis has been studied. Theoretical calculations are made with the help of Gaussian 03 by using ...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

This study simulates the cutting of epoxy-based material with Mulliken-Boyce constitutive model using Abaqus package. Two sizes simulation models were established to represent micro- and macro-machining processes. The formation epoxy chips is investigated under various finite element conditions. It found that continuous, serrated, broken chip types in previous experiments can be realised via th...

Quantum chemical calculations have been performed to compute optimized molecular geometry, atomic charges and vibrational characteristics for 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine (C15H14O2NCl) in the ground state using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods with 6-31+G** basis set. NBO analysis is also performed. The IR and Raman spectra ...

We present the Voronoi Deformation Density (VDD) method for computing atomic charges. The VDD method does not explicitly use the basis functions but calculates the amount of electronic density that flows to or from a certain atom due to bond formation by spatial integration of the deformation density over the atomic Voronoi cell. We compare our method to the well-known Mulliken, Hirshfeld, Bade...

A.I. Alomari G. Chaudry G. Rodesch P.E. Burrows J.B. Mulliken E.R. Smith S.J. Fishman D.B. Orbach SUMMARY: CLOVES syndrome is a complex disorder of congenital lipomatous overgrowth, vascular malformations, epidermal nevi, and skeletal/scoliosis/spinal anomalies. We report the occurrence of spinal-paraspinal fast-flow lesions within or adjacent to the truncal overgrowth or a cutaneous birthmark ...

s of 18th European Crystallographic Meeting, Praha, Czech Republic, 1998a. 24. R. S. Mulliken, Phys. Rev., 43, 279 (1933). 25. D. Orobengoa, C. Capillas, M. I. Aroyo, J. M. PerezMato, J. Appl. Cryst. A, 42, 820 (2009). 26. J. M. Perez-Mato, Orobengoa, M. I. Aroyo, Acta Cryst. A, 66, 558 (2010). 27. G. Wintgen, Math. Ann., 118, 195 (1941) (in

The halogen bond in the thiirane···ClF complex is shown to be unusually strong using high-accuracy ab initio methods. Investigating the underlying mechanism of the interaction reveals a significant increase in charge transfer and suggests it should be labelled as a Mulliken inner complex.