Theoretical characterization of the minimum energy path for hydrogen atom addition to N2: Implications for the unimolecular lifetime of HN2

1989 ◽  
Vol 90 (6) ◽  
pp. 3230-3240 ◽  
Author(s):  
Stephen P. Walch ◽  
Ronald J. Duchovic ◽  
Celeste McMichael Rohlfing
Keyword(s):  
Hydrogen Atom ◽  
Minimum Energy ◽  
Minimum Energy Path ◽  
Theoretical Characterization

Theoretical characterization of the minimum energy path for the reaction H+O2→HO2*→HO+O

1988 ◽  
Vol 88 (10) ◽  
pp. 6273-6281 ◽  
Author(s):  
Stephen P. Walch ◽  
Celeste McMichael Rohlfing ◽  
Carl F. Melius ◽  
Charles W. Bauschlicher
Keyword(s):  
Minimum Energy ◽  
Minimum Energy Path ◽  
Theoretical Characterization

Erratum: Theoretical characterization of the minimum energy path for the reaction H+O2→HO2*→HO+O [J. Chem. Phys. 88, 6273 (1988)]

1989 ◽  
Vol 90 (12) ◽  
pp. 7613-7613 ◽  
Author(s):  
Stephen P. Walch ◽  
Celeste McMichael Rohlfing ◽  
Carl F. Melius ◽  
Charles W. Bauschlicher
Keyword(s):  
Minimum Energy ◽  
Chem Phys ◽  
Minimum Energy Path ◽  
Theoretical Characterization

BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Pre-Reactive Complexes and a Bifurcation

2019 ◽  
Author(s):  
Khoa T. Lam ◽  
Curtis J. Wilhelmsen ◽  
Theodore Dibble
Keyword(s):  
Hydrogen Atom ◽  
Quantum Chemistry ◽  
Transition State ◽  
Rate Constant ◽  
Rate Constants ◽  
Minimum Energy ◽  
Atmospheric Oxidation ◽  
Minimum Energy Path ◽  
Oh Radical ◽  
Hydrogen Atoms

Models suggest BrHgONO to be the major Hg(II) species formed in the global oxidation of Hg(0), and BrHgONO undergoes rapid photolysis to produce the thermally stable radical BrHgO•. We previously used quantum chemistry to demonstrate that BrHgO• can, like OH radical, readily can abstract hydrogen atoms from sp<sup>3</sup>-hybridized carbon atoms as well as add to NO and NO<sub>2</sub>. In the present work, we reveal that BrHgO• can also add to C<sub>2</sub>H<sub>4</sub> to form BrHgOCH<sub>2</sub>CH<sub>2</sub>•, although this addition appears to proceed with a lower rate constant than the analogous addition of •OH to C<sub>2</sub>H<sub>4</sub>. Additionally, BrHgO• can readily react with HCHO in two different ways: either by addition to the carbon or by abstraction of a hydrogen atom. The minimum energy path for the BrHgO• + HCHO reaction bifurcates, forming two pre-reactive complexes, each of which passes over a separate transition state to form a different product.

BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Pre-Reactive Complexes and a Bifurcation

2019 ◽  
Author(s):  
Khoa T. Lam ◽  
Curtis J. Wilhelmsen ◽  
Theodore Dibble
Keyword(s):  
Hydrogen Atom ◽  
Quantum Chemistry ◽  
Transition State ◽  
Rate Constant ◽  
Rate Constants ◽  
Minimum Energy ◽  
Atmospheric Oxidation ◽  
Minimum Energy Path ◽  
Oh Radical ◽  
Hydrogen Atoms

Models suggest BrHgONO to be the major Hg(II) species formed in the global oxidation of Hg(0), and BrHgONO undergoes rapid photolysis to produce the thermally stable radical BrHgO•. We previously used quantum chemistry to demonstrate that BrHgO• can, like OH radical, readily can abstract hydrogen atoms from sp<sup>3</sup>-hybridized carbon atoms as well as add to NO and NO<sub>2</sub>. In the present work, we reveal that BrHgO• can also add to C<sub>2</sub>H<sub>4</sub> to form BrHgOCH<sub>2</sub>CH<sub>2</sub>•, although this addition appears to proceed with a lower rate constant than the analogous addition of •OH to C<sub>2</sub>H<sub>4</sub>. Additionally, BrHgO• can readily react with HCHO in two different ways: either by addition to the carbon or by abstraction of a hydrogen atom. The minimum energy path for the BrHgO• + HCHO reaction bifurcates, forming two pre-reactive complexes, each of which passes over a separate transition state to form a different product.

Theoretical Characterization of the Minimum-Energy Structure of (SF6)2

2015 ◽  
Vol 120 (8) ◽  
pp. 1788-1792 ◽  
Author(s):  
Tijo Vazhappilly ◽  
Aude Marjolin ◽  
Kenneth D. Jordan
Keyword(s):  
Minimum Energy ◽  
Energy Structure ◽  
Theoretical Characterization
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