A5044454011- Advanced Chemical Physics Studies
- Advanced NMR Techniques and Applications
- Isotope Analysis in Ecology
- Crystallography and molecular interactions
- Atomic and Subatomic Physics Research
- Spectroscopy and Quantum Chemical Studies
- Radical Photochemical Reactions
- Organoboron and organosilicon chemistry
- Molecular Spectroscopy and Structure
- Solid-state spectroscopy and crystallography
- Semiconductor materials and interfaces
- Origins and Evolution of Life
Federal Center for Technological Education of Minas Gerais
2022-2024
Universidade Federal de Minas Gerais
2018-2019
ABSTRACT The Si + SO2 reaction is investigated to verify its impact on the abundances of molecules with astrochemical interest, such as SiS, SiO, SO, and others. According our results Si(3P) react barrierlessly yielding only monoxides SO SiO products. No favourable pathway has been found leading other products, this should not contribute SiS abundance. Furthermore, it predicted that stable in collisions O2, S(3P) SiO2 O(3P)+OSiS will also produce SiO. Using these gathering further...
Abstract A HD‐like (HD: mono‐deuterated hydrogen molecule) isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen order to yield rigid with small appropriate magnitude. Upon subtracting the Born‐Oppenheimer energy, interaction reduced field‐dipole‐like dipole‐polarizability‐like terms, last one being particularly informative since connected...
Abstract π ‐ and σ ‐holes are nonnuclear molecular regions of positive electric potential, which make non‐covalent interactions with negative sites, for example, lone pairs molecules containing nitrogen or oxygen, the so called ‐hole bonds. We investigate these bonds locally using a probe programmed as virtual molecule. Unlike hydrogen bond, fields detected having strengths that different from sum separated parts, meaning electrostatic potential surfaces analysis parts not enough to analyze...
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen order to yield rigid with appropriate magnitude. Upon subtracting the Born-Oppenheimer energy, interaction reduced Field-dipole-like dipole-polarizability-like terms, last one being particularly informative since connected potentially reactive sites. The Field strength orientation...