A5091640811- Advanced Chemical Physics Studies
- Quantum, superfluid, helium dynamics
- Catalytic Processes in Materials Science
- Atomic and Subatomic Physics Research
- Graphene research and applications
- Astrophysics and Star Formation Studies
- Molecular Spectroscopy and Structure
- Advanced Thermodynamics and Statistical Mechanics
- Laser-induced spectroscopy and plasma
- Thermal properties of materials
- Flow Measurement and Analysis
- biodegradable polymer synthesis and properties
- Electrostatics and Colloid Interactions
- Spectroscopy and Quantum Chemical Studies
- Electrospun Nanofibers in Biomedical Applications
- Electrochemical Analysis and Applications
- Carbon Nanotubes in Composites
- Scientific Measurement and Uncertainty Evaluation
- Calibration and Measurement Techniques
- 2D Materials and Applications
- Sensor Technology and Measurement Systems
- Neural Networks and Applications
- Conducting polymers and applications
- Surface and Thin Film Phenomena
- Catalysis and Oxidation Reactions
Federal Center for Technological Education of Minas Gerais
2020-2025
Federal Center for Technological Education Celso Suckow da Fonseca
2020-2022
Universidade Federal de Minas Gerais
2012-2014
In nitrogen-rich atmospheres under extreme conditions, the N2 molecule dissociates into atomic nitrogen in different electronic states. particular, N(2D) is known to be reactive and drive a complex chemistry such regimes. If atmosphere also contains carbon monoxide (such as Earth Mars), several collisional processes with nitrogen-, carbon-, oxygen-bearing species are relevant. Here, we employ set of three accurate global potential energy surfaces for CNO system study + CO → N(4S) quenching...
Germanium belongs to the carbon group in periodic table; however, its chemical behavior sometimes differs from that of carbon, defying isoelectronic rule proposed by Langmuir. One notable example is germanium monosulfide (GeS, X1Σ+), where exhibits remarkable stability +II oxidation state, unlike form. X1Σ+) a promising material, with applications ranging optoelectronic devices highly efficient semiconductors. Here, we report on gas phase synthesis (GeS) through elementary reaction between...
This paper focuses on the calculation of quantum second virial coefficient, under a recently developed potential. coefficient was determined to within 4-5 significant figures in temperature range from 3 100 K. Our results are experimental error. The three contributions overall value scattering (continuum state contribution), bound (discrete contribution) and ideal gas; we discuss these separately. most contribution is states, whereas smaller discrete states. A sensitivity analysis performed...
The barrierless exothermic reactions between atomic oxygen and the cyano radical, O(3P) + CN(X2Σ+) → CO(X1Σ+) N(2D)/N(4S), play a significant role in combustion, astrochemistry, hypersonic environments. In this work, their dynamics kinetics are investigated using both wave packet (WP) quasi-classical trajectory (QCT) methods on recently developed potential energy surfaces of 12A′, 12A,″ 14A″ states. product state distributions doublet pathway obtained with WP method for few partial waves...
Context . Among the silicon-bearing species discovered in interstellar medium, SiS and SiO stand out as key tracers due to their distinct chemistry variable abundances circumstellar environments. Nevertheless, while origins of are well documented, remains relatively unexplored. Aims Our objective is enhance network Si- S-bearing chemical reactions for a gas-grain model molecular clouds, encompassing both low high metallicities. To achieve this, we calculated energies rate coefficients six...
Este trabalho concentra-se no cálculo do segundo coeficiente virial quântico, a partir de um potencial desenvolvido recentemente.Este foi determinado com 4-5 algarismos significativos na faixa temperatura 3 100 K. Nossos resultados estão dentro erro experimental.Três contribuições para o valor total deste são espalhamento quântico (contribuição estados contínuo), estado ligado discretos) e gás ideal quântico; discutimos estas separadamente.A contribuição mais importante é enquanto que as menores
An accurate potential energy surface (PES) for the lowest lying A''4 state of CNO system is presented based on explicitly correlated multi-reference configuration interaction calculations with quadruple zeta basis set (MRCI-F12/cc-pVQZ-F12). The ab initio energies are fitted using double many-body expansion method, thus incorporating long-range terms that can accurately describe electrostatic and dispersion interactions physically motivated decaying functions. Together previously A'2 A''2...
A realistic double many-body expansion potential energy surface (PES) is developed for the 2A″ state of carbon–nitrogen–oxygen (CNO) system based on MRCI-F12/cc-pVQZ-F12 ab initio energies. The new PES reproduces fitted points with chemical accuracy (root mean square deviation up to 0.043 eV) and explicitly incorporates long range terms that can accurately describe electrostatic dispersion interactions. Thermal rate coefficients were computed C(3P) + NO(2Π) reaction temperatures ranging from...
Among the silicon bearing species discovered in interstellar medium, SiS and SiO stand out as key tracers due to their distinct chemistry abundances circumstellar environments. Our objective is enhance network of Si- S-bearing chemical reactions for a gas-grain model molecular clouds, encompassing both low high metallicities. We have calculated energies rate coefficients 6 neutral atom-diatom involved SiCS triatomic system, with special focus on C+SiS S+SiC collisions. employ coupled cluster...
The Firsov inverse method was used to retrieve potential energy for helium–helium system from deflection function. Using a combination of accurate simulated data large function and Lennard–Jones type smaller values, it possible recover the short-range in excellent agreement with theoretical results. Errors ranged 1 10% collision 2 × 10−3 eV. Inverted were obtained precision 8%. This study explores possibility use approach small energy, unlike previous work on subject. proved be robust,...
The formation pathways to silicon- and sulfur-containing molecules are crucial the understanding of silicon–sulfur chemistry in interstellar circumstellar environments. While multiple species have been observed deep space, their fundamental mechanisms largely unknown. crossed molecular beams technique combined with electronic structure Rice–Ramsperger–Kassel–Marcus (RRKM) calculations was utilized study bimolecular reaction atomic silicon (Si(3Pj)) thiomethanol (CH3SH, X1A′) leading...