nitrogen-dioxide and hypobromous-acid

nitrogen-dioxide has been researched along with hypobromous-acid* in 1 studies

Other Studies

1 other study(ies) available for nitrogen-dioxide and hypobromous-acid

Article	Year
Quality Structures, Vibrational Frequencies, and Thermochemistry of the Products of Reaction of BrHg(•) with NO2, HO2, ClO, BrO, and IO. The journal of physical chemistry. A, 2015, Oct-22, Volume: 119, Issue:42 Quantum chemical calculations have been carried out to investigate the structures, vibrational frequencies, and thermochemistry of the products of BrHg(•) reactions with atmospherically abundant radicals Y(•) (Y = NO2, HO2, ClO, BrO, or IO). The coupled cluster method with single and double excitations (CCSD), combined with relativistic effective core potentials, is used to determine the equilibrium geometries and harmonic vibrational frequencies of BrHgY species. The BrHg-Y bond energies are refined using CCSD with a noniterative estimate of the triple excitations (CCSD(T)) combined with core-valence correlation consistent basis sets. We also assess the performances of various DFT methods for calculating molecular structures and vibrational frequencies of BrHgY species. We attempted to estimate spin-orbit coupling effects on bond energies computed by comparing results from standard and two-component spin-orbit density functional theory (DFT) but obtained unphysical results. The results of the present work will provide guidance for future studies of the halogen-initiated chemistry of mercury. Topics: Bromates; Bromine; Free Radicals; Hypochlorous Acid; Iodine Compounds; Mercury; Models, Molecular; Molecular Conformation; Nitrogen Dioxide; Peroxides; Quantum Theory; Temperature; Vibration	2015

Article

Year

Quality Structures, Vibrational Frequencies, and Thermochemistry of the Products of Reaction of BrHg(•) with NO2, HO2, ClO, BrO, and IO.

The journal of physical chemistry. A, 2015, Oct-22, Volume: 119, Issue:42

Quantum chemical calculations have been carried out to investigate the structures, vibrational frequencies, and thermochemistry of the products of BrHg(•) reactions with atmospherically abundant radicals Y(•) (Y = NO2, HO2, ClO, BrO, or IO). The coupled cluster method with single and double excitations (CCSD), combined with relativistic effective core potentials, is used to determine the equilibrium geometries and harmonic vibrational frequencies of BrHgY species. The BrHg-Y bond energies are refined using CCSD with a noniterative estimate of the triple excitations (CCSD(T)) combined with core-valence correlation consistent basis sets. We also assess the performances of various DFT methods for calculating molecular structures and vibrational frequencies of BrHgY species. We attempted to estimate spin-orbit coupling effects on bond energies computed by comparing results from standard and two-component spin-orbit density functional theory (DFT) but obtained unphysical results. The results of the present work will provide guidance for future studies of the halogen-initiated chemistry of mercury.

Topics: Bromates; Bromine; Free Radicals; Hypochlorous Acid; Iodine Compounds; Mercury; Models, Molecular; Molecular Conformation; Nitrogen Dioxide; Peroxides; Quantum Theory; Temperature; Vibration

2015