Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi<sub>2</sub>SeSi

Abstract

Inorganic crystals have been used in the most diverse electronic systems since the nineteenth century, which apply to the wide variety of technological applications, which are the quartz crystals are the most used. Elements such as beryllium, lithium, silicon and selenium are widely used. The difficulty of finding such crystals from the combination of elements in nature or synthesized, suggest an advanced study of the same. In this sense, these elements were chosen because of the physical-chemical properties of each one, to simulate a seed molecule whose arrangement would be formed by the combination of these, aiming at the future development of a crystal to be used technologically. A study using computer programs with ab initio method was applied and the quantum chemistry was utilized through Molecular Mechanics, HartreeFock, Møller-Plesset and Density Functional Theory, on several bases. The main focus was to obtain a stable molecular structure acceptable to quantum chemistry. As a result of the likely molecular structure of the arrangement of a crystal was obtained, beyond the dipole moment, thermal energy, heat of vaporization and entropy of the molecule. The simulated molecule has a cationic molecular structure, in the atoms Selenium and Silicon. As a consequence, it has a strong electric dipole moment. Due to its geometry, it presents a probable formation structure of a crystal with a tetrahedral and hexahedral crystal structure.

Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and <i>ab initio</i> Methods

“…The Van der Waals and electrostatic (qq) interactions are between non-bonded atoms. [28,[32][33][34][35][36][37]…”

“…[2] Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics [16][17][18][19][20][21][22][23][24][25][26][27][28][29], PM3 [28], Hartree-Fock [28,30,31], Density Functional Theory [28] and Møller-Plesset [28]. For calculations a cluster of six computers was used with Prescott-256 Celeron© D processors 1. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule.…”

“…The main software used for the ab initio calculationsapplying the quantum chemistry was the GAMMES [16][17][18][19][20][21][22][23][24][25][26][27][28][29]. Others computational dynamics software, publishing, viewing molecules were used, such as Avogadro, ChemDraw, GaussView, HyperChem, Mercury, Molden.…”

“…Others computational dynamics software, publishing, viewing molecules were used, such as Avogadro, ChemDraw, GaussView, HyperChem, Mercury, Molden. [28] Section 2 briefly describes the methods used in molecular and ab initio mechanics, as well as the equipment usedcomputers. The best computational methods available are briefly explained.…”

A Comparative Computational and Experimental Study on Different Vibrational Biospectroscopy Methods, Techniques and Applications for Human Cancer Cells in Tumor Tissues Simulation, Modeling, Research, Diagnosis and Treatment

“…Computational simulations of human cancer cells in tumor tissues using different vibrational biospectroscopy methods and techniques such as Fourier Transform-Near-Infrared (FT-NIR)[90][91][92][93][94][95][96], Fourier Transform-Short-Wavelength Infrared (FT-SIR)[84][85][86][87][88][89][90], Fourier Transform-Mid-Wavelength Infrared (FT-MIR)[78][79][80][81][82][83][84], Fourier Transform-Long-Wavelength Infrared (FT-LIR)[72][73][74][75][76][77][78], Fourier Transform-Far-Infrared (FT-FIR)[61][62][63][64][65][66][67][68][69][70][71][72], Attenuated Total Refl ectance-Fourier Transform Infrared (ATR-FTIR)[49][50][51][52][53][54][55][56][57][58][59][60][61] and Fourier Transform-Raman (FT-Ram...…”