A5035290375- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Carbon dioxide utilization in catalysis
- Spectroscopy and Quantum Chemical Studies
- Solid-state spectroscopy and crystallography
- Organic Chemistry Cycloaddition Reactions
- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- Free Radicals and Antioxidants
University of Georgia
2023-2024
Mississippi State University
2021
Fulminic acid (HCNO) played a critical role in the early development of organic chemistry, and chemists have sought to discern structure characteristics this molecule its isomers for over 200 years. The mercurial nature extremely flat H-C-N bending potential fulminic acid, with nearly vanishing harmonic vibrational frequency at linearity, remains enigmatic refractory electronic theory, as dramatic variation both orbital basis set electron correlation method is witnessed. To solve problem...
Properties of the historically pivotal fulminic acid (HCNO) molecule have been computed with a panoply 473 density functionals all varieties, providing snapshot performance contemporary functional theory (DFT) for challenging chemical system. Exhaustive tabulations and statistical analyses carried out geometric parameters, vibrational frequencies, barriers to linearity, HCN-O dissociation energy. As DFT ladder is climbed, confusion rather than consensus ensues regarding details distinctive,...
This study systematically examines the interactions of tetrafluoroborate anion (BF4-) with up to four water molecules (BF4-(H2O)n=1,2,3,4). Full geometry optimizations and subsequent harmonic vibrational frequency computations are performed using a variety density functional theory (DFT) methods (B3LYP, B3LYP-D3BJ, M06-2X) MP2 ab initio method triple-ζ correlation consistent basis set augmented diffuse functions on all non-hydrogen atoms (cc-pVTZ for H aug-cc-pVTZ B, O, F; denoted as haTZ)....
The ethynyl radical, C2H, is found in a variety of different environments ranging from interstellar space and planetary atmospheres to playing an important role the combustion various alkynes under fuel-rich conditions. Hydrogen-atom abstraction reactions are common for radical these contrasting environments. In this study, C2H + HX → C2H2 X, where = HNCO, trans-HONO, cis-HONO, C2H4, CH3OH, have been investigated at rigorously high levels theory, including CCSD(T)-F12a/cc-pVTZ-F12. For...
This work addresses the pathological behavior of energetics dimethyl sulfoxide and related sulfur-containing compounds by providing computational benchmark R2E2 species, where R = H/CH3 E O/S, with bent pyramidal geometries using state-of-the-art methodologies. These 22 were fully characterized coupled-cluster single, double, perturbative triple excitations [CCSD(T)], second-order Møller–Plesset perturbation theory (MP2), density functional (DFT) methods 8, 12, respectively, correlation...